2-[[(4R)-4-[(3R,5S,10S,13R,17R)-3-Hydroxy-10,13-Dimethyl-7-Oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[a]Phenanthren-17-Yl]Pentanoyl]Amino]Ethanesulfonic Acid
[CAS# 75808-01-4]

Identification

• Name: 2-[[(4R)-4-[(3R,5S,10S,13R,17R)-3-Hydroxy-10,13-Dimethyl-7-Oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[a]Phenanthren-17-Yl]Pentanoyl]Amino]Ethanesulfonic Acid
• Synonyms: 2-[[(4R)-4-[(3R,5S,10S,13R,17R)-3-Hydroxy-10,13-Dimethyl-7-Oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-1-Oxopentyl]Amino]Ethanesulfonic Acid; 2-[[(4R)-4-[(3R,5S,10S,13R,17R)-3-Hydroxy-7-Keto-10,13-Dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]Pentanoyl]Amino]Ethanesulfonic Acid; 3-Hydroxy-7-Oxocholanoyltaurine
• Molecular Formula: C₂₆H₄₃NO₆S
• Molecular Weight: 497.69
• CAS Registry Number: 75808-01-4
• SMILES: [C@@H]4([C@@H](CCC(NCC[S](=O)(=O)O)=O)C)[C@@]3(C(C2C(C[C@@H]1C[C@@H](CC[C@@]1(C2CC3)C)O)=O)CC4)C
• InChI: 1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20?,21?,24?,25+,26-/m1/s1
• InChIKey: QNRIYEYAHVEGQJ-ANIRCPOUSA-N

Properties

• Density: 1.213g/cm³ (Cal.)