2-[4-[10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxycarbonyloxy]benzenesulfonic acid

Systemtic Name: 2-[4-[10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxycarbonyloxy]benzenesulfonic acid Openeye Name: 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxycarbonyloxy]benzenesulfonic acid CAS Name: 2-[oxo-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]methoxy]benzenesulfonic acid IUPAC Name: 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxycarbonyloxy]benzenesulfonic acid Traditional Name: 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxycarbonyloxy]besylic acid Formula: C31H46O9S MolecularWeight: 594.75654

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCOC(=O)OC1=CC=CC=C1S(=O)(=O)O)C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C

Isomeric SMILES

CC(CCCOC(=O)OC1=CC=CC=C1S(=O)(=O)O)C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C

InChI

InChI=1S/C31H46O9S/c1-18(7-6-14-39-29(35)40-25-8-4-5-9-26(25)41(36,37)38)21-10-11-22-28-23(17-27(34)31(21,22)3)30(2)13-12-20(32)15-19(30)16-24(28)33/h4-5,8-9,18-24,27-28,32-34H,6-7,10-17H2,1-3H3,(H,36,37,38)