(4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-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]pentane-1-sulfonic acid

Systemtic Name: (4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-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]pentane-1-sulfonic acid Openeye Name: (4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-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]pentane-1-sulfonic acid CAS Name: (4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-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]-1-pentanesulfonic acid IUPAC Name: (4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-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]pentane-1-sulfonic acid Traditional Name: (4R)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-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]pentane-1-sulfonic acid Formula: C26H46O6S MolecularWeight: 486.70484

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C2CC(CCC2(C3CC(C4(C(C3C1O)CCC4C(C)CCCS(=O)(=O)O)C)O)C)O

Isomeric SMILES

CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2(C3C[C@@H]([C@@]4([C@H](CCC4C3[C@@H]1O)[C@H](C)CCCS(=O)(=O)O)C)O)C)O

InChI

InChI=1S/C26H46O6S/c1-5-17-20-13-16(27)10-11-25(20,3)21-14-22(28)26(4)18(8-9-19(26)23(21)24(17)29)15(2)7-6-12-33(30,31)32/h15-24,27-29H,5-14H2,1-4H3,(H,30,31,32)/t15-,16-,17-,18-,19?,20+,21?,22+,23?,24-,25+,26-/m1/s1