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

Systemtic Name: [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(4-methylphenyl)sulfanyl-5-oxidanyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ethanoate Openeye Name: [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroxy-10,13-dimethyl-6-(p-tolylsulfanyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate CAS Name: acetic acid [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-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-3-yl] ester IUPAC Name: [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-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-3-yl] acetate Traditional Name: acetic acid [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-5-hydroxy-10,13-dimethyl-6-(p-tolylthio)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester Formula: C36H56O3S MolecularWeight: 568.89304

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2CC3C4CCC(C4(CCC3C5(C2(CC(CC5)OC(=O)C)O)C)C)C(C)CCCC(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S[C@@H]2C[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@@]5([C@@]2(C[C@H](CC5)OC(=O)C)O)C)C)[C@H](C)CCCC(C)C

InChI

InChI=1S/C36H56O3S/c1-23(2)9-8-10-25(4)30-15-16-31-29-21-33(40-28-13-11-24(3)12-14-28)36(38)22-27(39-26(5)37)17-20-35(36,7)32(29)18-19-34(30,31)6/h11-14,23,25,27,29-33,38H,8-10,15-22H2,1-7H3/t25-,27+,29+,30-,31+,32+,33-,34-,35-,36+/m1/s1