2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-Hydroxy-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]Ethanesulfonic Acid
[CAS# 516-90-5]

Identification

• Name: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-Hydroxy-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]Ethanesulfonic Acid
• Synonyms: Sodium 2-[[(4R)-4-[(3R,5R,8R,10S,13R,14S,17R)-3-Hydroxy-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; 2-(((3Alpha,5Beta)-3-Hydroxy-24-Oxocholan-24-Yl)Amino)Ethanesulfonic Acid Monosodium Salt; Ethanesulfonic Acid, 2-(((3Alpha,5Beta)-3-Hydroxy-24-Oxocholan-24-Yl)Amino)-, Monosodium Salt
• Molecular Formula: C₂₆H₄₄NNaO₅S
• Molecular Weight: 505.69
• CAS Registry Number: 516-90-5
• SMILES: [C@H]12[C@@]([C@H](CC1)[C@@H](CCC(=O)NCC[S]([O-])(=O)=O)C)(CCC3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](O)C4)C)C.[Na+]
• InChI: 1S/C26H45NO5S.Na/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3;/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32);/q;+1/p-1/t17-,18-,19-,20+,21-,22+,23?,25+,26-;/m1./s1
• InChIKey: YAERYJYXPRIDTO-XOGHUACDSA-M