[(3R,5S,8R,9S,10S,13S,14S,16R,17S)-10,13-dimethyl-3,17-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [(3R,5S,8R,9S,10S,13S,14S,16R,17S)-10,13-dimethyl-3,17-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl 4-methylbenzenesulfonate Openeye Name: [(3R,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(3R,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl ester IUPAC Name: [(3R,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(3R,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]methyl ester Formula: C27H40O5S MolecularWeight: 476.6685

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2CC3C4CCC5CC(CCC5(C4CCC3(C2O)C)C)O

Isomeric SMILES

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

InChI

InChI=1S/C27H40O5S/c1-17-4-7-21(8-5-17)33(30,31)32-16-18-14-24-22-9-6-19-15-20(28)10-12-26(19,2)23(22)11-13-27(24,3)25(18)29/h4-5,7-8,18-20,22-25,28-29H,6,9-16H2,1-3H3/t18-,19+,20-,22-,23+,24+,25+,26+,27+/m1/s1