[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(4-methylphenyl)sulfanyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] butanoate

Systemtic Name: [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(4-methylphenyl)sulfanyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] butanoate Openeye Name: [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3-acetoxy-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-6-(p-tolylsulfanyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] butanoate CAS Name: butanoic acid [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(4-methylphenyl)thio]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] ester IUPAC Name: [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(4-methylphenyl)sulfanyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] butanoate Traditional Name: butyric acid [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3-acetoxy-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-6-(p-tolylthio)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] ester Formula: C40H62O4S MolecularWeight: 640.98264

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)OC12CC(CCC1(C3CCC4(C(C3CC2SC5=CC=C(C=C5)C)CCC4C(C)CCCC(C)C)C)C)OC(=O)C

Isomeric SMILES

CCCC(=[18O])O[C@]12C[C@H](CC[C@@]1([C@H]3CC[C@]4([C@H]([C@@H]3C[C@H]2SC5=CC=C(C=C5)C)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)OC(=O)C

InChI

InChI=1S/C40H62O4S/c1-9-11-37(42)44-40-25-30(43-29(6)41)20-23-39(40,8)35-21-22-38(7)33(28(5)13-10-12-26(2)3)18-19-34(38)32(35)24-36(40)45-31-16-14-27(4)15-17-31/h14-17,26,28,30,32-36H,9-13,18-25H2,1-8H3/t28-,30+,32+,33-,34+,35+,36-,38-,39-,40+/m1/s1/i42+2