methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-methylsulfonyloxy-12-oxidanylidene-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

Systemtic Name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-methylsulfonyloxy-12-oxidanylidene-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate Openeye Name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-12-oxo-3-(p-tolylsulfonyloxy)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate CAS Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-methylsulfonyloxy-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester IUPAC Name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-methylsulfonyloxy-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate Traditional Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-12-keto-10,13-dimethyl-7-methylsulfonyloxy-3-tosyloxy-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid methyl ester Formula: C33H48O9S2 MolecularWeight: 652.85882

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2CCC3(C(C2)CC(C4C3CC(=O)C5(C4CCC5C(C)CCC(=O)OC)C)OS(=O)(=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2CC[C@]3([C@@H](C2)C[C@H]([C@@H]4[C@@H]3CC(=O)[C@]5([C@H]4CC[C@@H]5[C@H](C)CCC(=O)OC)C)OS(=O)(=O)C)C

InChI

InChI=1S/C33H48O9S2/c1-20-7-10-24(11-8-20)44(38,39)41-23-15-16-32(3)22(17-23)18-28(42-43(6,36)37)31-26-13-12-25(21(2)9-14-30(35)40-5)33(26,4)29(34)19-27(31)32/h7-8,10-11,21-23,25-28,31H,9,12-19H2,1-6H3/t21-,22+,23-,25-,26+,27+,28-,31+,32+,33-/m1/s1