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

Systemtic Name: sodium 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,15S,17R)-10,13-dimethyl-3,15-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate Openeye Name: sodium 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,15S,17R)-3,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate CAS Name: sodium 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,15S,17R)-3,15-dihydroxy-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-oxopentyl]amino]ethanesulfonate IUPAC Name: sodium 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,15S,17R)-3,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate Traditional Name: sodium 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,15S,17R)-3,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate Formula: C26H44NNaO6S MolecularWeight: 521.68543

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)NCCS(=O)(=O)[O-])C1CC(C2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O.[Na+]

Isomeric SMILES

C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O.[Na+]

InChI

InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)21-15-22(29)24-19-6-5-17-14-18(28)8-10-25(17,2)20(19)9-11-26(21,24)3;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17-,18-,19-,20+,21-,22+,24-,25+,26-;/m1./s1