Sunday, July 29, 2012

http://ChemLookup.com Compounds




CAS RN: 71388-05-1
CAS Name: 1,3-dioxo-5-isobenzofurancarboxaldehyde
OPENEYE Name: 1,3-dioxoisobenzofuran-5-carbaldehyde
IUPAC Name: 1,3-dioxo-2-benzofuran-5-carbaldehyde
SYSTEMATIC NAME: 1,3-bis(oxidanylidene)-2-benzofuran-5-carbaldehyde
MOLECULAR FORMULA: C9H4O4
MOLECULAR WEIGHT: 176.12566
SMILES: C1=CC2=C(C=C1C=O)C(=O)OC2=O
Structure:

CAS RN: 16216-31-2
CAS Name: 1-(2-fluoroethyl)-3-methylurea
OPENEYE Name: 1-(2-fluoroethyl)-3-methyl-urea
IUPAC Name: 1-(2-fluoroethyl)-3-methylurea
SYSTEMATIC NAME: 1-(2-fluoranylethyl)-3-methyl-urea
MOLECULAR FORMULA: C4H9FN2O
MOLECULAR WEIGHT: 120.125463
SMILES: CNC(=O)NCCF
Structure:

CAS RN: 215-66-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H11N3
MOLECULAR WEIGHT: 281.31074
SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3C4=NC5=C(C=CC=N5)N=C24
Structure:

CAS RN: 3758-60-9
CAS Name: acetic acid [3,4-diacetyloxy-6-(6-aminopurin-9-yl)-5-(2,4-dinitroanilino)-2-oxanyl]methyl ester
OPENEYE Name: [3,4-diacetoxy-6-(6-aminopurin-9-yl)-5-(2,4-dinitroanilino)tetrahydropyran-2-yl]methyl acetate
IUPAC Name: [3,4-diacetyloxy-6-(6-aminopurin-9-yl)-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate
SYSTEMATIC NAME: [3,4-diacetyloxy-6-(6-aminopurin-9-yl)-5-[(2,4-dinitrophenyl)amino]oxan-2-yl]methyl ethanoate
MOLECULAR FORMULA: C23H24N8O11
MOLECULAR WEIGHT: 588.48366
SMILES: CC(=O)OCC1C(C(C(C(O1)N2C=NC3=C2N=CN=C3N)NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C)OC(=O)C
Structure:

CAS RN: 85346-47-0
CAS Name: N-[2-[[3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-4-oxanyl]amino]-2-oxoethyl]carbamic acid (phenylmethyl) ester
OPENEYE Name: benzyl N-[2-[[3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-4-yl]amino]-2-oxo-ethyl]carbamate
IUPAC Name: benzyl N-[2-[[3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-2-oxoethyl]carbamate
SYSTEMATIC NAME: (phenylmethyl) N-[2-[[2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]amino]-2-oxidanylidene-ethyl]carbamate
MOLECULAR FORMULA: C17H24N2O8
MOLECULAR WEIGHT: 384.38106
SMILES: COC1C(C(C(C(O1)CO)O)NC(=O)CNC(=O)OCC2=CC=CC=C2)O
Structure:

CAS RN: 4152-64-1
CAS Name: 9-(2-methyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)-6-purinamine
OPENEYE Name: 9-(2-methyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)purin-6-amine
IUPAC Name: 9-(2-methyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)purin-6-amine
SYSTEMATIC NAME: 9-(2-methyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)purin-6-amine
MOLECULAR FORMULA: C10H11N5O2
MOLECULAR WEIGHT: 233.22664
SMILES: CC1C2C(O2)C(O1)N3C=NC4=C3N=CN=C4N
Structure:

CAS RN: 63681-06-1
CAS Name: 2-(3-amino-2,5-dimethylphenyl)acetonitrile
OPENEYE Name: 2-(3-amino-2,5-dimethyl-phenyl)acetonitrile
IUPAC Name: 2-(3-amino-2,5-dimethylphenyl)acetonitrile
SYSTEMATIC NAME: 2-(3-azanyl-2,5-dimethyl-phenyl)ethanenitrile
MOLECULAR FORMULA: C10H12N2
MOLECULAR WEIGHT: 160.21568
SMILES: CC1=CC(=C(C(=C1)N)C)CC#N
Structure:

CAS RN: 63681-03-8
CAS Name: 2-(2,5-dimethyl-3-nitrophenyl)acetonitrile
OPENEYE Name: 2-(2,5-dimethyl-3-nitro-phenyl)acetonitrile
IUPAC Name: 2-(2,5-dimethyl-3-nitrophenyl)acetonitrile
SYSTEMATIC NAME: 2-(2,5-dimethyl-3-nitro-phenyl)ethanenitrile
MOLECULAR FORMULA: C10H10N2O2
MOLECULAR WEIGHT: 190.1986
SMILES: CC1=CC(=C(C(=C1)[N+](=O)[O-])C)CC#N
Structure:

CAS RN: 18699-10-0
CAS Name: 5-[bis(2-hydroxyethyl)amino]-1,3-bis(phenylmethyl)pyrimidine-2,4-dione
OPENEYE Name: 1,3-dibenzyl-5-[bis(2-hydroxyethyl)amino]pyrimidine-2,4-dione
IUPAC Name: 1,3-dibenzyl-5-[bis(2-hydroxyethyl)amino]pyrimidine-2,4-dione
SYSTEMATIC NAME: 5-[bis(2-hydroxyethyl)amino]-1,3-bis(phenylmethyl)pyrimidine-2,4-dione
MOLECULAR FORMULA: C22H25N3O4
MOLECULAR WEIGHT: 395.4516
SMILES: C1=CC=C(C=C1)CN2C=C(C(=O)N(C2=O)CC3=CC=CC=C3)N(CCO)CCO
Structure:

CAS RN: 41595-34-0
CAS Name: 2,4,6-tribromopyrimidine
OPENEYE Name: 2,4,6-tribromopyrimidine
IUPAC Name: 2,4,6-tribromopyrimidine
SYSTEMATIC NAME: 2,4,6-tris(bromanyl)pyrimidine
MOLECULAR FORMULA: C4HBr3N2
MOLECULAR WEIGHT: 316.77614
SMILES: C1=C(N=C(N=C1Br)Br)Br
Structure:

CAS RN: 17055-07-1
CAS Name: 1-(3,5-dinitrophenyl)ethanone
OPENEYE Name: 1-(3,5-dinitrophenyl)ethanone
IUPAC Name: 1-(3,5-dinitrophenyl)ethanone
SYSTEMATIC NAME: 1-(3,5-dinitrophenyl)ethanone
MOLECULAR FORMULA: C8H6N2O5
MOLECULAR WEIGHT: 210.14364
SMILES: CC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
Structure:

CAS RN: 3112-01-4
CAS Name: 1-(3-phenylphenyl)ethanone
OPENEYE Name: 1-(3-phenylphenyl)ethanone
IUPAC Name: 1-(3-phenylphenyl)ethanone
SYSTEMATIC NAME: 1-(3-phenylphenyl)ethanone
MOLECULAR FORMULA: C14H12O
MOLECULAR WEIGHT: 196.24448
SMILES: CC(=O)C1=CC=CC(=C1)C2=CC=CC=C2
Structure:

CAS RN: 377-25-3
CAS Name: 1-(3-phenylphenyl)ethanone
OPENEYE Name: 1-(3-phenylphenyl)ethanone
IUPAC Name: 1-(3-phenylphenyl)ethanone
SYSTEMATIC NAME: 1-(3-phenylphenyl)ethanone
MOLECULAR FORMULA: C14H12O
MOLECULAR WEIGHT: 196.24448
SMILES: CC(=O)C1=CC=CC(=C1)C2=CC=CC=C2
Structure:

CAS RN: 26077-65-6
CAS Name: 1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
OPENEYE Name: 1-(6-nitroindolin-1-yl)ethanone
IUPAC Name: 1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
SYSTEMATIC NAME: 1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
MOLECULAR FORMULA: C10H10N2O3
MOLECULAR WEIGHT: 206.198
SMILES: CC(=O)N1CCC2=C1C=C(C=C2)[N+](=O)[O-]
Structure:

CAS RN: 62368-29-0
CAS Name: 1-(6-amino-2,3-dihydroindol-1-yl)ethanone
OPENEYE Name: 1-(6-aminoindolin-1-yl)ethanone
IUPAC Name: 1-(6-amino-2,3-dihydroindol-1-yl)ethanone
SYSTEMATIC NAME: 1-(6-azanyl-2,3-dihydroindol-1-yl)ethanone
MOLECULAR FORMULA: C10H12N2O
MOLECULAR WEIGHT: 176.21508
SMILES: CC(=O)N1CCC2=C1C=C(C=C2)N
Structure:

CAS RN: 78854-35-0
CAS Name: 2,2-dichloro-1-[4-(2,2-dichloro-1-oxoethyl)-2,3-dihydroquinoxalin-1-yl]ethanone
OPENEYE Name: 2,2-dichloro-1-[4-(2,2-dichloroacetyl)-2,3-dihydroquinoxalin-1-yl]ethanone
IUPAC Name: 2,2-dichloro-1-[4-(2,2-dichloroacetyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SYSTEMATIC NAME: 1-[4-[2,2-bis(chloranyl)ethanoyl]-2,3-dihydroquinoxalin-1-yl]-2,2-bis(chloranyl)ethanone
MOLECULAR FORMULA: C12H10Cl4N2O2
MOLECULAR WEIGHT: 356.032
SMILES: C1CN(C2=CC=CC=C2N1C(=O)C(Cl)Cl)C(=O)C(Cl)Cl
Structure:

CAS RN: 21654-60-4
CAS Name: 1,2-dimethyl-4-(1-methylethenyl)benzene
OPENEYE Name: 4-isopropenyl-1,2-dimethyl-benzene
IUPAC Name: 1,2-dimethyl-4-prop-1-en-2-ylbenzene
SYSTEMATIC NAME: 1,2-dimethyl-4-prop-1-en-2-yl-benzene
MOLECULAR FORMULA: C11H14
MOLECULAR WEIGHT: 146.22886
SMILES: CC1=C(C=C(C=C1)C(=C)C)C
Structure:

CAS RN: 20139-55-3
CAS Name: N-(4-chloro-2-methylphenyl)-3-oxobutanamide
OPENEYE Name: N-(4-chloro-2-methyl-phenyl)-3-oxo-butanamide
IUPAC Name: N-(4-chloro-2-methylphenyl)-3-oxobutanamide
SYSTEMATIC NAME: N-(4-chloranyl-2-methyl-phenyl)-3-oxidanylidene-butanamide
MOLECULAR FORMULA: C11H12ClNO2
MOLECULAR WEIGHT: 225.67148
SMILES: CC1=C(C=CC(=C1)Cl)NC(=O)CC(=O)C
Structure:

CAS RN: 1938-58-5
CAS Name: N',N'-dimethylhexane-1,6-diamine
OPENEYE Name: N',N'-dimethylhexane-1,6-diamine
IUPAC Name: N',N'-dimethylhexane-1,6-diamine
SYSTEMATIC NAME: N',N'-dimethylhexane-1,6-diamine
MOLECULAR FORMULA: C8H20N2
MOLECULAR WEIGHT: 144.2578
SMILES: CN(C)CCCCCCN
Structure:

CAS RN: 1889-58-3
CAS Name: 2-(3-hydroxyphenoxy)acetic acid
OPENEYE Name: 2-(3-hydroxyphenoxy)acetic acid
IUPAC Name: 2-(3-hydroxyphenoxy)acetic acid
SYSTEMATIC NAME: 2-(3-oxidanylphenoxy)ethanoic acid
MOLECULAR FORMULA: C8H8O4
MOLECULAR WEIGHT: 168.14672
SMILES: C1=CC(=CC(=C1)OCC(=O)O)O
Structure:

CAS RN: 14683-61-5
CAS Name: 3,4,5-trihydroxy-6-(8-quinolinyloxy)-2-oxanecarboxylic acid
OPENEYE Name: 3,4,5-trihydroxy-6-(8-quinolyloxy)tetrahydropyran-2-carboxylic acid
IUPAC Name: 3,4,5-trihydroxy-6-quinolin-8-yloxyoxane-2-carboxylic acid
SYSTEMATIC NAME: 3,4,5-tris(oxidanyl)-6-quinolin-8-yloxy-oxane-2-carboxylic acid
MOLECULAR FORMULA: C15H15NO7
MOLECULAR WEIGHT: 321.2821
SMILES: C1=CC2=C(C(=C1)OC3C(C(C(C(O3)C(=O)O)O)O)O)N=CC=C2
Structure:

CAS RN: 487-60-5
CAS Name: 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
OPENEYE Name: 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-3,4,5-triol
IUPAC Name: 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
SYSTEMATIC NAME: 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
MOLECULAR FORMULA: C14H17NO6
MOLECULAR WEIGHT: 295.28788
SMILES: C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O
Structure:

CAS RN: 103404-85-9
CAS Name: 2-(5-hydroxy-1H-indol-3-yl)acetamide
OPENEYE Name: 2-(5-hydroxy-1H-indol-3-yl)acetamide
IUPAC Name: 2-(5-hydroxy-1H-indol-3-yl)acetamide
SYSTEMATIC NAME: 2-(5-oxidanyl-1H-indol-3-yl)ethanamide
MOLECULAR FORMULA: C10H10N2O2
MOLECULAR WEIGHT: 190.1986
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)N
Structure:

CAS RN: 20902-45-8
CAS Name: 2-amino-3-[(1-amino-1-carboxy-2-methylpropan-2-yl)disulfanyl]-3-methylbutanoic acid
OPENEYE Name: 2-amino-3-[(2-amino-2-carboxy-1,1-dimethyl-ethyl)disulfanyl]-3-methyl-butanoic acid
IUPAC Name: 2-amino-3-[(1-amino-1-carboxy-2-methylpropan-2-yl)disulfanyl]-3-methylbutanoic acid
SYSTEMATIC NAME: 2-azanyl-3-[(3-azanyl-2-methyl-4-oxidanyl-4-oxidanylidene-butan-2-yl)disulfanyl]-3-methyl-butanoic acid
MOLECULAR FORMULA: C10H20N2O4S2
MOLECULAR WEIGHT: 296.4068
SMILES: CC(C)(C(C(=O)O)N)SSC(C)(C)C(C(=O)O)N
Structure:

CAS RN: 77846-88-9
CAS Name: 3H-[1,2,5]selenadiazolo[3,4-d]pyrimidine-5,7-dione
OPENEYE Name: 3H-[1,2,5]selenadiazolo[3,4-d]pyrimidine-5,7-dione
IUPAC Name: 3H-[1,2,5]selenadiazolo[3,4-d]pyrimidine-5,7-dione
SYSTEMATIC NAME: 3H-[1,2,5]selenadiazolo[3,4-d]pyrimidine-5,7-dione
MOLECULAR FORMULA: C4H2N4O2Se
MOLECULAR WEIGHT: 217.04428
SMILES: C12=N[Se]NC1=NC(=O)NC2=O
Structure:

CAS RN: 7784-67-0
CAS Name: 3H-[1,2,5]selenadiazolo[3,4-d]pyrimidin-7-one
OPENEYE Name: 3H-[1,2,5]selenadiazolo[3,4-d]pyrimidin-7-one
IUPAC Name: 3H-[1,2,5]selenadiazolo[3,4-d]pyrimidin-7-one
SYSTEMATIC NAME: 3H-[1,2,5]selenadiazolo[3,4-d]pyrimidin-7-one
MOLECULAR FORMULA: C4H2N4OSe
MOLECULAR WEIGHT: 201.04488
SMILES: C1=NC(=O)C2=N[Se]NC2=N1
Structure:

CAS RN: 16302-40-2
CAS Name: 1,3-bis(2-chlorocyclohexyl)urea
OPENEYE Name: 1,3-bis(2-chlorocyclohexyl)urea
IUPAC Name: 1,3-bis(2-chlorocyclohexyl)urea
SYSTEMATIC NAME: 1,3-bis(2-chloranylcyclohexyl)urea
MOLECULAR FORMULA: C13H22Cl2N2O
MOLECULAR WEIGHT: 293.23258
SMILES: C1CCC(C(C1)NC(=O)NC2CCCCC2Cl)Cl
Structure:

CAS RN: 13908-80-0
CAS Name: 1,3-bis(2-chlorocyclohexyl)urea
OPENEYE Name: 1,3-bis(2-chlorocyclohexyl)urea
IUPAC Name: 1,3-bis(2-chlorocyclohexyl)urea
SYSTEMATIC NAME: 1,3-bis(2-chloranylcyclohexyl)urea
MOLECULAR FORMULA: C13H22Cl2N2O
MOLECULAR WEIGHT: 293.23258
SMILES: C1CCC(C(C1)NC(=O)NC2CCCCC2Cl)Cl
Structure:

CAS RN: 782-92-3
CAS Name: 1-[4-(phenylmethyl)phenyl]ethanone
OPENEYE Name: 1-(4-benzylphenyl)ethanone
IUPAC Name: 1-(4-benzylphenyl)ethanone
SYSTEMATIC NAME: 1-[4-(phenylmethyl)phenyl]ethanone
MOLECULAR FORMULA: C15H14O
MOLECULAR WEIGHT: 210.27106
SMILES: CC(=O)C1=CC=C(C=C1)CC2=CC=CC=C2
Structure:

CAS RN: 2976-30-9
CAS Name: 1-methylsulfonyl-4-nitrobenzene
OPENEYE Name: 1-methylsulfonyl-4-nitro-benzene
IUPAC Name: 1-methylsulfonyl-4-nitrobenzene
SYSTEMATIC NAME: 1-methylsulfonyl-4-nitro-benzene
MOLECULAR FORMULA: C7H7NO4S
MOLECULAR WEIGHT: 201.19978
SMILES: CS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]
Structure:

CAS RN: 90508-76-2
CAS Name: [4-[(4-methoxyphenyl)methyl]phenyl]methanol
OPENEYE Name: [4-[(4-methoxyphenyl)methyl]phenyl]methanol
IUPAC Name: [4-[(4-methoxyphenyl)methyl]phenyl]methanol
SYSTEMATIC NAME: [4-[(4-methoxyphenyl)methyl]phenyl]methanol
MOLECULAR FORMULA: C15H16O2
MOLECULAR WEIGHT: 228.28634
SMILES: COC1=CC=C(C=C1)CC2=CC=C(C=C2)CO
Structure:

CAS RN: 35239-30-6
CAS Name: 1-[2,3-dimethyl-3-(4-nitrophenyl)butan-2-yl]-4-nitrobenzene
OPENEYE Name: 1-nitro-4-[1,1,2-trimethyl-2-(4-nitrophenyl)propyl]benzene
IUPAC Name: 1-[2,3-dimethyl-3-(4-nitrophenyl)butan-2-yl]-4-nitrobenzene
SYSTEMATIC NAME: 1-[2,3-dimethyl-3-(4-nitrophenyl)butan-2-yl]-4-nitro-benzene
MOLECULAR FORMULA: C18H20N2O4
MOLECULAR WEIGHT: 328.3624
SMILES: CC(C)(C1=CC=C(C=C1)[N+](=O)[O-])C(C)(C)C2=CC=C(C=C2)[N+](=O)[O-]
Structure:

CAS RN: 28170-41-4
CAS Name: (6-nitro-1-cyclohex-3-enyl)benzene
OPENEYE Name: (6-nitrocyclohex-3-en-1-yl)benzene
IUPAC Name: (6-nitrocyclohex-3-en-1-yl)benzene
SYSTEMATIC NAME: (6-nitrocyclohex-3-en-1-yl)benzene
MOLECULAR FORMULA: C12H13NO2
MOLECULAR WEIGHT: 203.23712
SMILES: C1C=CCC(C1C2=CC=CC=C2)[N+](=O)[O-]
Structure:

CAS RN: 52031-09-1
CAS Name: acetic acid [(3S,5S,8R,9S,10S,13R,17S)-10-formyl-5-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ester
OPENEYE Name: [(3S,5S,8R,9S,10S,13R,17S)-10-formyl-5-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
IUPAC Name: [(3S,5S,8R,9S,10S,13R,17S)-10-formyl-5-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SYSTEMATIC NAME: [(3S,5S,8R,9S,10S,13R,17S)-10-methanoyl-13-methyl-5-oxidanyl-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ethanoate
MOLECULAR FORMULA: C25H32O6
MOLECULAR WEIGHT: 428.51798
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC=C4[C@@H]3CC[C@@]2(C1)O)C5=CC(=O)OC5)C)C=O
Structure:

CAS RN: 15571-07-0
CAS Name: acetic acid [(3S,8R,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ester
OPENEYE Name: [(3S,8R,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
IUPAC Name: [(3S,8R,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SYSTEMATIC NAME: [(3S,8R,9S,10S,13R,14S,17R)-10-methanoyl-13-methyl-14-oxidanyl-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ethanoate
MOLECULAR FORMULA: C25H32O6
MOLECULAR WEIGHT: 428.51798
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC=C2C1)O)C5=CC(=O)OC5)C)C=O
Structure:

CAS RN: 56504-53-1
CAS Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
OPENEYE Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
IUPAC Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SYSTEMATIC NAME: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
MOLECULAR FORMULA: C23H34O6
MOLECULAR WEIGHT: 406.51246
SMILES: C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O
Structure:

CAS RN: 560-54-3
CAS Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
OPENEYE Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
IUPAC Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SYSTEMATIC NAME: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
MOLECULAR FORMULA: C23H34O6
MOLECULAR WEIGHT: 406.51246
SMILES: C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O
Structure:

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