CAS RN: 100234-69-3
CAS Name: 2-[[(2S)-2-(diaminomethylideneamino)-2-(4-ethyl-3,5-dihydroxyphenyl)-1-oxoethyl]amino]acetic acid
OPENEYE Name: 2-[[(2S)-2-(4-ethyl-3,5-dihydroxy-phenyl)-2-guanidino-acetyl]amino]acetic acid
IUPAC Name: 2-[[(2S)-2-(diaminomethylideneamino)-2-(4-ethyl-3,5-dihydroxyphenyl)acetyl]amino]acetic acid
SYSTEMATIC NAME: 2-[[(2S)-2-[bis(azanyl)methylideneamino]-2-[4-ethyl-3,5-bis(oxidanyl)phenyl]ethanoyl]amino]ethanoic acid
MOLECULAR FORMULA: C13H18N4O5
MOLECULAR WEIGHT: 310.30582
SMILES: CCC1=C(C=C(C=C1O)[C@@H](C(=O)NCC(=O)O)N=C(N)N)O
Structure:
CAS RN: 100234-52-4
CAS Name: 3-(2-amino-6-oxo-3H-purin-7-yl)propanenitrile
OPENEYE Name: 3-(2-amino-6-oxo-3H-purin-7-yl)propanenitrile
IUPAC Name: 3-(2-amino-6-oxo-3H-purin-7-yl)propanenitrile
SYSTEMATIC NAME: 3-(2-azanyl-6-oxidanylidene-3H-purin-7-yl)propanenitrile
MOLECULAR FORMULA: C8H8N6O
MOLECULAR WEIGHT: 204.18872
SMILES: C1=NC2=C(N1CCC#N)C(=O)N=C(N2)N
Structure:
CAS RN: 100218-02-8
CAS Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-oxo-2-pyrrolidinecarboxamide
OPENEYE Name: (2S)-N-[(1S)-2-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide
IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SYSTEMATIC NAME: (2S)-N-[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-5-oxidanylidene-pyrrolidine-2-carboxamide
MOLECULAR FORMULA: C17H22N4O5
MOLECULAR WEIGHT: 362.38038
SMILES: C1CC(=O)N[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N
Structure:
CAS RN: 100217-74-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C23H28N4O7
MOLECULAR WEIGHT: 472.49102
SMILES: C1[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC2=C(C=CC(=C2)C3=CC1=C(C=C3)O)O)C(=O)O)C[C@H](CN)O)N
Structure:
CAS RN: 100217-09-2
CAS Name: 6-(2-chloroethoxy)-7H-purin-2-amine
OPENEYE Name: 6-(2-chloroethoxy)-7H-purin-2-amine
IUPAC Name: 6-(2-chloroethoxy)-7H-purin-2-amine
SYSTEMATIC NAME: 6-(2-chloroethyloxy)-7H-purin-2-amine
MOLECULAR FORMULA: C7H8ClN5O
MOLECULAR WEIGHT: 213.62432
SMILES: C1=NC2=C(N1)C(=NC(=N2)N)OCCCl
Structure:
CAS RN: 100217-00-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C10H12N5O6P
MOLECULAR WEIGHT: 329.205941
SMILES: C1C(C2C(C3=NC4=C(N3C1O2)N=CN=C4N)OP(=O)(O)O)O
Structure:
CAS RN: 100208-04-6
CAS Name: 2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-butanamine
OPENEYE Name: 2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
IUPAC Name: 2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
SYSTEMATIC NAME: 2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
MOLECULAR FORMULA: C11H24BNO2
MOLECULAR WEIGHT: 213.12476
SMILES: B1(OC(C(O1)(C)C)(C)C)C(C(C)CC)N
Structure:
CAS RN: 100188-36-1
CAS Name: (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
OPENEYE Name: (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
IUPAC Name: (8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
SYSTEMATIC NAME: (8S,9S,10R,11S,13S,14S,17S)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
MOLECULAR FORMULA: C20H28O5
MOLECULAR WEIGHT: 348.43332
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C(=O)O)O)C)O
Structure:
CAS RN: 100186-95-6
CAS Name: 2,4,6-trimethyl-7-oxa-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
OPENEYE Name: 2,4,6-trimethyl-7-oxa-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
IUPAC Name: 2,4,6-trimethyl-7-oxa-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
SYSTEMATIC NAME: 2,4,6-trimethyl-7-oxa-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
MOLECULAR FORMULA: C7H10N2O3
MOLECULAR WEIGHT: 170.1659
SMILES: CC12C(O1)N(C(=O)N(C2=O)C)C
Structure:
CAS RN: 100163-16-4
CAS Name: 6-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one
OPENEYE Name: 6-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one
IUPAC Name: 6-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one
SYSTEMATIC NAME: 6-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one
MOLECULAR FORMULA: C19H11NO6
MOLECULAR WEIGHT: 349.29374
SMILES: C1OC2=C(O1)C3=C(C=C2)C(OC3=O)C4=NC=CC5=CC6=C(C=C54)OCO6
Structure:
CAS RN: 100157-27-5
CAS Name: (1S,3R,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,3-diol
OPENEYE Name: (1S,3R,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,3-diol
IUPAC Name: (1S,3R,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,3-diol
SYSTEMATIC NAME: (1S,3R,4S,6R)-4-azanyl-6-(hydroxymethyl)cyclohexane-1,3-diol
MOLECULAR FORMULA: C7H15NO3
MOLECULAR WEIGHT: 161.1989
SMILES: C1[C@@H]([C@H](C[C@H]([C@H]1N)O)O)CO
Structure:
CAS RN: 100156-48-7
CAS Name: octadecanoic acid (3-hydroxy-2-methoxypropyl) ester
OPENEYE Name: (3-hydroxy-2-methoxy-propyl) octadecanoate
IUPAC Name: (3-hydroxy-2-methoxypropyl) octadecanoate
SYSTEMATIC NAME: (2-methoxy-3-oxidanyl-propyl) octadecanoate
MOLECULAR FORMULA: C22H44O4
MOLECULAR WEIGHT: 372.58236
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC
Structure:
CAS RN: 100111-14-6
CAS Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(2S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)-6-[[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-3-oxanyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-2,4,5-trihydroxy-3-oxanyl]oxy]-4,5-dihydroxy-2
OPENEYE Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-2,4,5-trihydroxy-tetrahydropyr
IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,4,5-trihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydro
SYSTEMATIC NAME: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-2,4,5-tris(oxidanyl)oxan-3
MOLECULAR FORMULA: C41H59N3O27
MOLECULAR WEIGHT: 1025.91106
SMILES: C1=CC=NC(=C1)NCC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)OC4[C@@H]([C@H]([C@H](O[C@@H]4O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)OC7=CC=C(C=C7)[N+](=O)[O-])CO)CO)O)O)CO)O)O)O
Structure:
CAS RN: 100111-03-3
CAS Name: 3',6'-dihydroxy-4',5'-dimethyl-1-oxo-5-spiro[isobenzofuran-3,9'-xanthene]carboxylic acid
OPENEYE Name: 3',6'-dihydroxy-4',5'-dimethyl-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-carboxylic acid
IUPAC Name: 3',6'-dihydroxy-4',5'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SYSTEMATIC NAME: 4',5'-dimethyl-3',6'-bis(oxidanyl)-1-oxidanylidene-spiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
MOLECULAR FORMULA: C23H16O7
MOLECULAR WEIGHT: 404.36894
SMILES: CC1=C(C=CC2=C1OC3=C(C24C5=C(C=CC(=C5)C(=O)O)C(=O)O4)C=CC(=C3C)O)O
Structure:
CAS RN: 100111-02-2
CAS Name: 3',6'-dihydroxy-4',5'-dimethyl-3-oxo-5-spiro[isobenzofuran-1,9'-xanthene]carboxylic acid
OPENEYE Name: 3',6'-dihydroxy-4',5'-dimethyl-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylic acid
IUPAC Name: 3',6'-dihydroxy-4',5'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
SYSTEMATIC NAME: 4',5'-dimethyl-3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
MOLECULAR FORMULA: C23H16O7
MOLECULAR WEIGHT: 404.36894
SMILES: CC1=C(C=CC2=C1OC3=C(C24C5=C(C=C(C=C5)C(=O)O)C(=O)O4)C=CC(=C3C)O)O
Structure:
CAS RN: 100108-92-7
CAS Name: 4-amino-N-[1-[(2R,4R,5S,6R)-5-[(1S,2R,3S,4R,5S)-4-(dimethylamino)-2,3,5-trihydroxycyclohexyl]oxy-4-hydroxy-6-methyl-2-oxanyl]-2-oxo-4-pyrimidinyl]benzamide
OPENEYE Name: 4-amino-N-[1-[(2R,4R,5S,6R)-5-[(1S,2R,3S,4R,5S)-4-(dimethylamino)-2,3,5-trihydroxy-cyclohexoxy]-4-hydroxy-6-methyl-tetrahydropyran-2-yl]-2-oxo-pyrimidin-4-yl]benzamide
IUPAC Name: 4-amino-N-[1-[(2R,4R,5S,6R)-5-[(1S,2R,3S,4R,5S)-4-(dimethylamino)-2,3,5-trihydroxycyclohexyl]oxy-4-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SYSTEMATIC NAME: 4-azanyl-N-[1-[(2R,4R,5S,6R)-5-[(1S,2R,3S,4R,5S)-4-(dimethylamino)-2,3,5-tris(oxidanyl)cyclohexyl]oxy-6-methyl-4-oxidanyl-oxan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]benzamide
MOLECULAR FORMULA: C25H35N5O8
MOLECULAR WEIGHT: 533.5741
SMILES: C[C@@H]1[C@H]([C@@H](C[C@@H](O1)N2C=CC(=NC2=O)NC(=O)C3=CC=C(C=C3)N)O)O[C@H]4C[C@@H]([C@H]([C@@H]([C@H]4O)O)N(C)C)O
Structure:
CAS RN: 100108-75-6
CAS Name: (2R)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoic acid (2,5-dioxo-1-pyrrolidinyl) ester
OPENEYE Name: (2,5-dioxopyrrolidin-1-yl) (2R)-2-(tert-butoxycarbonylamino)-3-[(3-nitro-2-pyridyl)disulfanyl]propanoate
IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitropyridin-2-yl)disulfanyl]propanoate
SYSTEMATIC NAME: [2,5-bis(oxidanylidene)pyrrolidin-1-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitropyridin-2-yl)disulfanyl]propanoate
MOLECULAR FORMULA: C17H20N4O8S2
MOLECULAR WEIGHT: 472.4927
SMILES: CC(C)(C)OC(=O)N[C@@H](CSSC1=C(C=CC=N1)[N+](=O)[O-])C(=O)ON2C(=O)CCC2=O
Structure:
CAS RN: 100108-66-5
CAS Name: 3-methyl-9H-carbazole-1,4-dione
OPENEYE Name: 3-methyl-9H-carbazole-1,4-dione
IUPAC Name: 3-methyl-9H-carbazole-1,4-dione
SYSTEMATIC NAME: 3-methyl-9H-carbazole-1,4-dione
MOLECULAR FORMULA: C13H9NO2
MOLECULAR WEIGHT: 211.21606
SMILES: CC1=CC(=O)C2=C(C1=O)C3=CC=CC=C3N2
Structure:
CAS RN: 100078-89-5
CAS Name: 3-methyl-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
OPENEYE Name: 3-methyl-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
IUPAC Name: 3-methyl-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SYSTEMATIC NAME: 3-methyl-7-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
MOLECULAR FORMULA: C12H10N4
MOLECULAR WEIGHT: 210.2346
SMILES: CC1=NN=C2N1N=CC(=C2)C3=CC=CC=C3
Structure:
CAS RN: 100036-74-6
CAS Name: acetic acid; N-(2,4-diamino-6-quinazolinyl)-N-[[2,3,5,6-tetrachloro-4-[[(2,4-diamino-7-quinazolinyl)-nitrosoamino]methyl]phenyl]methyl]nitrous amide
OPENEYE Name: acetic acid; N-(2,4-diaminoquinazolin-6-yl)-N-[[2,3,5,6-tetrachloro-4-[[(2,4-diaminoquinazolin-7-yl)-nitroso-amino]methyl]phenyl]methyl]nitrous amide
IUPAC Name: acetic acid; N-(2,4-diaminoquinazolin-6-yl)-N-[[2,3,5,6-tetrachloro-4-[[(2,4-diaminoquinazolin-7-yl)-nitrosoamino]methyl]phenyl]methyl]nitrous amide
SYSTEMATIC NAME: N-[2,4-bis(azanyl)quinazolin-6-yl]-N-[[4-[[[2,4-bis(azanyl)quinazolin-7-yl]-nitroso-amino]methyl]-2,3,5,6-tetrakis(chloranyl)phenyl]methyl]nitrous amide; ethanoic acid
MOLECULAR FORMULA: C28H26Cl4N12O6
MOLECULAR WEIGHT: 768.39484
SMILES: CC(=O)O.CC(=O)O.C1=CC2=C(C=C1N(CC3=C(C(=C(C(=C3Cl)Cl)CN(C4=CC5=C(C=C4)N=C(N=C5N)N)N=O)Cl)Cl)N=O)N=C(N=C2N)N
Structure:
CAS RN: 100031-76-3
CAS Name: 2,3-bis(1-oxo-5-phenylpentoxy)propyl 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: 2,3-bis(5-phenylpentanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
IUPAC Name: 2,3-bis(5-phenylpentanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: 2,3-bis(5-phenylpentanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C30H44NO8P
MOLECULAR WEIGHT: 577.646021
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCC(COC(=O)CCCCC1=CC=CC=C1)OC(=O)CCCCC2=CC=CC=C2
Structure:
CAS RN: 100016-73-7
CAS Name: 4-chlorophenol; formaldehyde; 4,7,7-trimethyl-3-bicyclo[2.2.1]heptanone
OPENEYE Name: 4-chlorophenol; formaldehyde; 1,7,7-trimethylnorbornan-2-one
IUPAC Name: 4-chlorophenol; formaldehyde; 4,7,7-trimethylbicyclo[2.2.1]heptan-3-one
SYSTEMATIC NAME: 4-chloranylphenol; methanal; 4,7,7-trimethylbicyclo[2.2.1]heptan-3-one
MOLECULAR FORMULA: C17H23ClO3
MOLECULAR WEIGHT: 310.81572
SMILES: CC1(C2CCC1(C(=O)C2)C)C.C=O.C1=CC(=CC=C1O)Cl
Structure:
CAS RN: 100009-01-6
CAS Name: 2-[[oxo(9H-pyrido[3,4-b]indol-3-yl)methyl]amino]acetic acid methyl ester
OPENEYE Name: methyl 2-(9H-pyrido[3,4-b]indole-3-carbonylamino)acetate
IUPAC Name: methyl 2-(9H-pyrido[3,4-b]indole-3-carbonylamino)acetate
SYSTEMATIC NAME: methyl 2-(9H-pyrido[3,4-b]indol-3-ylcarbonylamino)ethanoate
MOLECULAR FORMULA: C15H13N3O3
MOLECULAR WEIGHT: 283.28202
SMILES: COC(=O)CNC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
Structure:
CAS RN: 100007-54-3
CAS Name: (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4-dihydroxy-5-methoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
OPENEYE Name: (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4-dihydroxy-5-methoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
IUPAC Name: (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4-dihydroxy-5-methoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SYSTEMATIC NAME: (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-2-methyl-7,8-bis(oxidanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-[3-methoxy-4,5-bis(oxidanyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
MOLECULAR FORMULA: C28H30O13
MOLECULAR WEIGHT: 574.53
SMILES: C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)O)O)O
Structure:
CAS RN: 113566-41-9
CAS Name: (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4-dihydroxy-5-methoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
OPENEYE Name: (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4-dihydroxy-5-methoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
IUPAC Name: (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4-dihydroxy-5-methoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SYSTEMATIC NAME: (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-2-methyl-7,8-bis(oxidanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-[3-methoxy-4,5-bis(oxidanyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
MOLECULAR FORMULA: C28H30O13
MOLECULAR WEIGHT: 574.53
SMILES: C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)O)O)O
Structure:
CAS RN: 100007-40-7
CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
OPENEYE Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
MOLECULAR FORMULA: C31H42N4O7
MOLECULAR WEIGHT: 582.68778
SMILES: CCC(C)[C@@H](C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC=O
Structure:
CAS RN: 6641-01-6
CAS Name: N-[(3R,4S,5R)-4-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxy-2-oxanyl]oxy]-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide
OPENEYE Name: N-[(2R,3S,4R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxy-tetrahydropyran-2-yl]oxy-1-formyl-2,4,5-trihydroxy-pentyl]acetamide
IUPAC Name: N-[(3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide
SYSTEMATIC NAME: N-[(3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3-methoxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3,5,6-tris(oxidanyl)-1-oxidanylidene-hexan-2-yl]ethanamide
MOLECULAR FORMULA: C15H27NO11
MOLECULAR WEIGHT: 397.37498
SMILES: CC(=O)NC(C=O)[C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)OC)O
Structure:
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