CAS RN: 11037-26-6
CAS Name: 5,14-dihydroxy-3-[(5-hydroxy-3,4-dimethoxy-6-methyl-2-oxanyl)oxy]-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxaldehyde
OPENEYE Name: 5,14-dihydroxy-3-(5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
IUPAC Name: 5,14-dihydroxy-3-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SYSTEMATIC NAME: 3-(3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl)oxy-13-methyl-5,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
MOLECULAR FORMULA: C31H46O10
MOLECULAR WEIGHT: 578.69094
SMILES: CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC)O
Structure:
CAS RN: 11031-13-3
CAS Name: carbamic acid [2-[[2-[2-[[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methyl-4-pyrimidinyl]-oxomethyl]amino]-3-[[5-[[1-[2-[4-[4-[[4-[[amino-[4-(diaminomethylideneamino)butylimino]methyl]amino]butylamino]-oxomethyl]-2-thiazolyl]-4
OPENEYE Name: [2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxo-propyl)amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[[4-[[1-[2-[4-[4-[4-[[N'-(4-guanidinobutyl)carbamimidoyl]amino]butylcarbamoyl]thiazol-2-yl]-4,5-dihydrothiazol-2-yl]ethylcarbamoyl]-2-h
IUPAC Name: [2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[1-[2-[4-[4-[4-[[N'-[4-(diaminomethylideneamino)butyl]carbamimidoyl]amino]butylcarbamoyl]-1,3-thiazol-2-yl]-4,5-dihydro-1,3-thiazol-2
SYSTEMATIC NAME: [2-[2-[2-[[6-azanyl-2-[3-azanyl-1-[[2,3-bis(azanyl)-3-oxidanylidene-propyl]amino]-3-oxidanylidene-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-[[5-[[1-[2-[4-[4-[4-[[N'-[4-[bis(azanyl)methylideneamino]butyl]carbamimidoyl]amino]butylcarbamoyl]-1,3-thiaz
MOLECULAR FORMULA: C60H97N23O21S2
MOLECULAR WEIGHT: 1540.68368
SMILES: CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(CS5)C6=NC(=CS6)C(=O)NCCCCNC(=NCCCCN=C(N)N)N)O
Structure:
CAS RN: 39421-89-1
CAS Name: carbamic acid [2-[[2-[2-[[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methyl-4-pyrimidinyl]-oxomethyl]amino]-3-[[5-[[1-[2-[4-[4-[[4-[[amino-[4-(diaminomethylideneamino)butylimino]methyl]amino]butylamino]-oxomethyl]-2-thiazolyl]-4
OPENEYE Name: [2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxo-propyl)amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[[4-[[1-[2-[4-[4-[4-[[N'-(4-guanidinobutyl)carbamimidoyl]amino]butylcarbamoyl]thiazol-2-yl]-4,5-dihydrothiazol-2-yl]ethylcarbamoyl]-2-h
IUPAC Name: [2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[1-[2-[4-[4-[4-[[N'-[4-(diaminomethylideneamino)butyl]carbamimidoyl]amino]butylcarbamoyl]-1,3-thiazol-2-yl]-4,5-dihydro-1,3-thiazol-2
SYSTEMATIC NAME: [2-[2-[2-[[6-azanyl-2-[3-azanyl-1-[[2,3-bis(azanyl)-3-oxidanylidene-propyl]amino]-3-oxidanylidene-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-[[5-[[1-[2-[4-[4-[4-[[N'-[4-[bis(azanyl)methylideneamino]butyl]carbamimidoyl]amino]butylcarbamoyl]-1,3-thiaz
MOLECULAR FORMULA: C60H97N23O21S2
MOLECULAR WEIGHT: 1540.68368
SMILES: CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(CS5)C6=NC(=CS6)C(=O)NCCCCNC(=NCCCCN=C(N)N)N)O
Structure:
CAS RN: 1202-82-0
CAS Name: 3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[[(2S,3R,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-2-oxanyl]oxy]-10,13-dimethyl-1,2,3,4,
OPENEYE Name: 3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[(2S,3R,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-
IUPAC Name: 3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[(2S,3R,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,
SYSTEMATIC NAME: 3-[(3S,5R,8R,9S,10S,13R,14S)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-methoxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-1
MOLECULAR FORMULA: C42H66O18
MOLECULAR WEIGHT: 858.96264
SMILES: C[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
Structure:
CAS RN: 12024-79-2
CAS Name: 3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[[(2S,3R,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-2-oxanyl]oxy]-10,13-dimethyl-1,2,3,4,
OPENEYE Name: 3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[(2S,3R,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-
IUPAC Name: 3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[(2S,3R,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,
SYSTEMATIC NAME: 3-[(3S,5R,8R,9S,10S,13R,14S)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-methoxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-1
MOLECULAR FORMULA: C42H66O18
MOLECULAR WEIGHT: 858.96264
SMILES: C[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
Structure:
CAS RN: 120-19-4
CAS Name: (1R,4aR,10aS)-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
OPENEYE Name: (1R,4aR,10aS)-5-hydroxy-1-(hydroxymethyl)-7-isopropyl-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
IUPAC Name: (1R,4aR,10aS)-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SYSTEMATIC NAME: (1R,4aR,10aS)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-5-oxidanyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
MOLECULAR FORMULA: C21H30O4
MOLECULAR WEIGHT: 346.4605
SMILES: CC(C)C1=CC(=C2C(=C1OC)CC[C@H]3[C@]2(CCC(=O)[C@@]3(C)CO)C)O
Structure:
CAS RN: 12019-23-7
CAS Name: (1R,4aR,10aS)-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
OPENEYE Name: (1R,4aR,10aS)-5-hydroxy-1-(hydroxymethyl)-7-isopropyl-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
IUPAC Name: (1R,4aR,10aS)-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SYSTEMATIC NAME: (1R,4aR,10aS)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-5-oxidanyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
MOLECULAR FORMULA: C21H30O4
MOLECULAR WEIGHT: 346.4605
SMILES: CC(C)C1=CC(=C2C(=C1OC)CC[C@H]3[C@]2(CCC(=O)[C@@]3(C)CO)C)O
Structure:
CAS RN: 15118-67-9
CAS Name: 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-thiazolamine
OPENEYE Name: 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)thiazol-2-amine
IUPAC Name: 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
SYSTEMATIC NAME: 4-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
MOLECULAR FORMULA: C21H22N4OS
MOLECULAR WEIGHT: 378.49058
SMILES: CC1=CC(=C(C=C1)OC2=CC=CC=C2C3=CSC(=N3)NC4=NCCCN4)C
Structure:
CAS RN: 262352-17-0
CAS Name: (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester
OPENEYE Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonyl-amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
IUPAC Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SYSTEMATIC NAME: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonyl-amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
MOLECULAR FORMULA: C26H25F9N2O4
MOLECULAR WEIGHT: 600.473329
SMILES: CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC
Structure:
CAS RN: 192185-72-1
CAS Name: 6-[(R)-amino-(4-chlorophenyl)-(3-methyl-4-imidazolyl)methyl]-4-(3-chlorophenyl)-1-methyl-2-quinolinone
OPENEYE Name: 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-quinolin-2-one
IUPAC Name: 6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
SYSTEMATIC NAME: 6-[(R)-azanyl-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-quinolin-2-one
MOLECULAR FORMULA: C27H22Cl2N4O
MOLECULAR WEIGHT: 489.39578
SMILES: CN1C=NC=C1[C@@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N
Structure:
CAS RN: 1100-17-0
CAS Name: acetic acid [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylene-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
OPENEYE Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylene-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
IUPAC Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SYSTEMATIC NAME: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxidanylidene-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate
MOLECULAR FORMULA: C22H30O3
MOLECULAR WEIGHT: 342.4718
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=C)C4=CC(=O)CC[C@]34C)C
Structure:
CAS RN: 12005-81-1
CAS Name: acetic acid [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylene-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
OPENEYE Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylene-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
IUPAC Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SYSTEMATIC NAME: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxidanylidene-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate
MOLECULAR FORMULA: C22H30O3
MOLECULAR WEIGHT: 342.4718
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=C)C4=CC(=O)CC[C@]34C)C
Structure:
CAS RN: 12005-94-6
CAS Name: acetic acid [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylene-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
OPENEYE Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylene-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
IUPAC Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SYSTEMATIC NAME: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-6-methylidene-3-oxidanylidene-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate
MOLECULAR FORMULA: C22H30O3
MOLECULAR WEIGHT: 342.4718
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=C)C4=CC(=O)CC[C@]34C)C
Structure:
CAS RN: 119290-88-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C25H39N3O2
MOLECULAR WEIGHT: 413.59606
SMILES: CCCCCCCCC1=C2C3=C(C=C1)N([C@H](C(=O)N[C@@H](CC3=CN2)CO)C(C)C)C
Structure:
CAS RN: 15592-75-3
CAS Name: 2-methyl-2-propenoic acid; 2-propenoic acid ethyl ester; 1-(2-prop-2-enoxyethoxy)octadecane
OPENEYE Name: 1-(2-allyloxyethoxy)octadecane; ethyl prop-2-enoate; 2-methylprop-2-enoic acid
IUPAC Name: ethyl prop-2-enoate; 2-methylprop-2-enoic acid; 1-(2-prop-2-enoxyethoxy)octadecane
SYSTEMATIC NAME: ethyl prop-2-enoate; 2-methylprop-2-enoic acid; 1-(2-prop-2-enoxyethoxy)octadecane
MOLECULAR FORMULA: C32H60O6
MOLECULAR WEIGHT: 540.8152
SMILES: CCCCCCCCCCCCCCCCCCOCCOCC=C.CCOC(=O)C=C.CC(=C)C(=O)O
Structure:
CAS RN: 15593-88-1
CAS Name: 2-methyl-2-propenoic acid; 2-propenoic acid ethyl ester; 1-(2-prop-2-enoxyethoxy)octadecane
OPENEYE Name: 1-(2-allyloxyethoxy)octadecane; ethyl prop-2-enoate; 2-methylprop-2-enoic acid
IUPAC Name: ethyl prop-2-enoate; 2-methylprop-2-enoic acid; 1-(2-prop-2-enoxyethoxy)octadecane
SYSTEMATIC NAME: ethyl prop-2-enoate; 2-methylprop-2-enoic acid; 1-(2-prop-2-enoxyethoxy)octadecane
MOLECULAR FORMULA: C32H60O6
MOLECULAR WEIGHT: 540.8152
SMILES: CCCCCCCCCCCCCCCCCCOCCOCC=C.CCOC(=O)C=C.CC(=C)C(=O)O
Structure:
CAS RN: 109292-17-3
CAS Name: 2-methyl-2-propenoic acid; 2-propenoic acid ethyl ester; 1-(2-prop-2-enoxyethoxy)octadecane
OPENEYE Name: 1-(2-allyloxyethoxy)octadecane; ethyl prop-2-enoate; 2-methylprop-2-enoic acid
IUPAC Name: ethyl prop-2-enoate; 2-methylprop-2-enoic acid; 1-(2-prop-2-enoxyethoxy)octadecane
SYSTEMATIC NAME: ethyl prop-2-enoate; 2-methylprop-2-enoic acid; 1-(2-prop-2-enoxyethoxy)octadecane
MOLECULAR FORMULA: C32H60O6
MOLECULAR WEIGHT: 540.8152
SMILES: CCCCCCCCCCCCCCCCCCOCCOCC=C.CCOC(=O)C=C.CC(=C)C(=O)O
Structure:
CAS RN: 127646-41-7
CAS Name: 2-methyl-2-propenoic acid; 2-propenoic acid ethyl ester; 1-(2-prop-2-enoxyethoxy)octadecane
OPENEYE Name: 1-(2-allyloxyethoxy)octadecane; ethyl prop-2-enoate; 2-methylprop-2-enoic acid
IUPAC Name: ethyl prop-2-enoate; 2-methylprop-2-enoic acid; 1-(2-prop-2-enoxyethoxy)octadecane
SYSTEMATIC NAME: ethyl prop-2-enoate; 2-methylprop-2-enoic acid; 1-(2-prop-2-enoxyethoxy)octadecane
MOLECULAR FORMULA: C32H60O6
MOLECULAR WEIGHT: 540.8152
SMILES: CCCCCCCCCCCCCCCCCCOCCOCC=C.CCOC(=O)C=C.CC(=C)C(=O)O
Structure:
CAS RN: 116425-93-5
CAS Name: N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-20,20-dimethyl-16-[(4-methylphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-
OPENEYE Name: N-[(1S)-4-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]butyl]-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-[(1R)-1-hydroxyethyl]-20,20-dimethyl-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-16-(p-tolylmethyl)-1,2-dithia-5,8,11,14,17-pentazacyclo
IUPAC Name: N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-20,20-dimethyl-16-[(4-methylphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-p
SYSTEMATIC NAME: N-[(2S)-5-azanyl-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-pentan-2-yl]-1-[[(4R,7S,10S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-20,20-dimethyl-16-[(4-methylphenyl)methyl]-10-[(1R)-1-oxidanylethyl]-6,9,12,1
MOLECULAR FORMULA: C44H70N12O11S2
MOLECULAR WEIGHT: 1007.2304
SMILES: CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC([C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)C)N)(C)C)C(=O)N3CCCC3C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O
Structure:
CAS RN: 1156-12-3
CAS Name: (7S,9R,10R)-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
OPENEYE Name: (7S,9R,10R)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
IUPAC Name: (7S,9R,10R)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SYSTEMATIC NAME: (7S,9R,10R)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentakis(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione
MOLECULAR FORMULA: C26H29NO10
MOLECULAR WEIGHT: 515.50916
SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2[C@H]1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O
Structure:
CAS RN: 115622-31-6
CAS Name: (7S,9R,10R)-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
OPENEYE Name: (7S,9R,10R)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
IUPAC Name: (7S,9R,10R)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SYSTEMATIC NAME: (7S,9R,10R)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentakis(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione
MOLECULAR FORMULA: C26H29NO10
MOLECULAR WEIGHT: 515.50916
SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2[C@H]1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O
Structure:
CAS RN: 1053-73-2
CAS Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)-3-oxolanyl] dihydrogen phosphate
OPENEYE Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SYSTEMATIC NAME: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
MOLECULAR FORMULA: C10H15N5O10P2
MOLECULAR WEIGHT: 427.201122
SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O
Structure:
CAS RN: 10463-84-0
CAS Name: 2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium-3,5,7-triol
OPENEYE Name: 2-(4-hydroxy-3,5-dimethoxy-phenyl)chromenylium-3,5,7-triol
IUPAC Name: 2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol
SYSTEMATIC NAME: 2-(3,5-dimethoxy-4-oxidanyl-phenyl)chromenylium-3,5,7-triol
MOLECULAR FORMULA: C17H15O7+
MOLECULAR WEIGHT: 331.2968
SMILES: COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O
Structure:
CAS RN: 17866-69-2
CAS Name: 2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium-3,5,7-triol
OPENEYE Name: 2-(4-hydroxy-3,5-dimethoxy-phenyl)chromenylium-3,5,7-triol
IUPAC Name: 2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol
SYSTEMATIC NAME: 2-(3,5-dimethoxy-4-oxidanyl-phenyl)chromenylium-3,5,7-triol
MOLECULAR FORMULA: C17H15O7+
MOLECULAR WEIGHT: 331.2968
SMILES: COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O
Structure:
CAS RN: 10361-93-0
CAS Name: yttrium(3+) trinitrate
OPENEYE Name: yttrium(3+) trinitrate
IUPAC Name: yttrium(3+) trinitrate
SYSTEMATIC NAME: yttrium(3+) trinitrate
MOLECULAR FORMULA: N3O9Y
MOLECULAR WEIGHT: 274.92055
SMILES: [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Y+3]
Structure:
CAS RN: 10361-65-6
CAS Name: triammonium phosphate
OPENEYE Name: triammonium phosphate
IUPAC Name: triazanium phosphate
SYSTEMATIC NAME: triazanium phosphate
MOLECULAR FORMULA: H12N3O4P
MOLECULAR WEIGHT: 149.086741
SMILES: [NH4+].[NH4+].[NH4+].[O-]P(=O)([O-])[O-]
Structure:
CAS RN: 68412-62-4
CAS Name: triammonium phosphate
OPENEYE Name: triammonium phosphate
IUPAC Name: triazanium phosphate
SYSTEMATIC NAME: triazanium phosphate
MOLECULAR FORMULA: H12N3O4P
MOLECULAR WEIGHT: 149.086741
SMILES: [NH4+].[NH4+].[NH4+].[O-]P(=O)([O-])[O-]
Structure:
CAS RN: 1115-16-8
CAS Name: (7R,8R,17S,18S)-12-acetyl-18-(2-carboxyethyl)-20-(carboxymethyl)-7-ethyl-3,8,13,17-tetramethyl-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylic acid
OPENEYE Name: (7R,8R,17S,18S)-12-acetyl-18-(2-carboxyethyl)-20-(carboxymethyl)-7-ethyl-3,8,13,17-tetramethyl-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylic acid
IUPAC Name: (7R,8R,17S,18S)-12-acetyl-18-(2-carboxyethyl)-20-(carboxymethyl)-7-ethyl-3,8,13,17-tetramethyl-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylic acid
SYSTEMATIC NAME: (7R,8R,17S,18S)-12-ethanoyl-7-ethyl-20-(2-hydroxy-2-oxoethyl)-18-(3-hydroxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylic acid
MOLECULAR FORMULA: C34H38N4O7
MOLECULAR WEIGHT: 614.68812
SMILES: CC[C@@H]1[C@H](C2=NC1=CC3=C(C(=C(N3)C(=C4[C@H]([C@@H](C(=N4)C=C5C(=C(C(=C2)N5)C(=O)C)C)C)CCC(=O)O)CC(=O)O)C(=O)O)C)C
Structure:
CAS RN: 111537-26-9
CAS Name: (7R,8R,17S,18S)-12-acetyl-18-(2-carboxyethyl)-20-(carboxymethyl)-7-ethyl-3,8,13,17-tetramethyl-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylic acid
OPENEYE Name: (7R,8R,17S,18S)-12-acetyl-18-(2-carboxyethyl)-20-(carboxymethyl)-7-ethyl-3,8,13,17-tetramethyl-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylic acid
IUPAC Name: (7R,8R,17S,18S)-12-acetyl-18-(2-carboxyethyl)-20-(carboxymethyl)-7-ethyl-3,8,13,17-tetramethyl-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylic acid
SYSTEMATIC NAME: (7R,8R,17S,18S)-12-ethanoyl-7-ethyl-20-(2-hydroxy-2-oxoethyl)-18-(3-hydroxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,8,17,18,21,23-hexahydroporphyrin-2-carboxylic acid
MOLECULAR FORMULA: C34H38N4O7
MOLECULAR WEIGHT: 614.68812
SMILES: CC[C@@H]1[C@H](C2=NC1=CC3=C(C(=C(N3)C(=C4[C@H]([C@@H](C(=N4)C=C5C(=C(C(=C2)N5)C(=O)C)C)C)CCC(=O)O)CC(=O)O)C(=O)O)C)C
Structure:
CAS RN: 10338-51-9
CAS Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
OPENEYE Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-3,4,5-triol
IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
SYSTEMATIC NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
MOLECULAR FORMULA: C14H20O7
MOLECULAR WEIGHT: 300.3044
SMILES: C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Structure:
CAS RN: 1035-71-8
CAS Name: [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-[(1S)-1-(trimethylammonio)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-trimethylammonium diiodide
OPENEYE Name: [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-[(1S)-1-(trimethylammonio)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-trimethyl-ammonium diiodide
IUPAC Name: [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-[(1S)-1-(trimethylazaniumyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-trimethylazanium diiodide
SYSTEMATIC NAME: [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-[(1S)-1-(trimethylazaniumyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-trimethyl-azanium diiodide
MOLECULAR FORMULA: C27H52I2N2
MOLECULAR WEIGHT: 658.52412
SMILES: C[C@@H](C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)[N+](C)(C)C)C)C)[N+](C)(C)C.[I-].[I-]
Structure:
CAS RN: 10357-25-2
CAS Name: [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-[(1S)-1-(trimethylammonio)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-trimethylammonium diiodide
OPENEYE Name: [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-[(1S)-1-(trimethylammonio)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-trimethyl-ammonium diiodide
IUPAC Name: [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-[(1S)-1-(trimethylazaniumyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-trimethylazanium diiodide
SYSTEMATIC NAME: [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-[(1S)-1-(trimethylazaniumyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-trimethyl-azanium diiodide
MOLECULAR FORMULA: C27H52I2N2
MOLECULAR WEIGHT: 658.52412
SMILES: C[C@@H](C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)[N+](C)(C)C)C)C)[N+](C)(C)C.[I-].[I-]
Structure:
CAS RN: 10215-77-7
CAS Name: 4-[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
OPENEYE Name: 4-[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid
IUPAC Name: 4-[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
SYSTEMATIC NAME: 4-[2-[(8S,9S,10R,11S,13S,14S,17S)-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]-4-oxidanylidene-butanoic acid
MOLECULAR FORMULA: C25H34O7
MOLECULAR WEIGHT: 446.53326
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)COC(=O)CCC(=O)O)C)O
Structure:
CAS RN: 180200-68-4
CAS Name: 4-(4-cyclohexyl-2-methyl-5-oxazolyl)-2-fluorobenzenesulfonamide
OPENEYE Name: 4-(4-cyclohexyl-2-methyl-oxazol-5-yl)-2-fluoro-benzenesulfonamide
IUPAC Name: 4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzenesulfonamide
SYSTEMATIC NAME: 4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluoranyl-benzenesulfonamide
MOLECULAR FORMULA: C16H19FN2O3S
MOLECULAR WEIGHT: 338.397063
SMILES: CC1=NC(=C(O1)C2=CC(=C(C=C2)S(=O)(=O)N)F)C3CCCCC3
Structure:
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