2-[[(4R)-4-[(3R,5R,6S,7R,10R,13R,17R)-3,6,7-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]Pentanoyl]Amino]Ethanesulfonic Acid
[CAS# 25696-60-0]

Identification

• Name: 2-[[(4R)-4-[(3R,5R,6S,7R,10R,13R,17R)-3,6,7-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]Pentanoyl]Amino]Ethanesulfonic Acid
• Synonyms: 2-[[(4R)-1-Oxo-4-[(3R,5R,6S,7R,10R,13R,17R)-3,6,7-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]Pentyl]Amino]Ethanesulfonic Acid; Tauromuricholic Acid; Ethanesulfonic Acid, 2-(((3Alpha,5Beta,6Beta,7Beta)-3,6,7-Trihydroxy-24-Oxocholan-24-Yl)Amino)-
• Molecular Formula: C₂₆H₄₅NO₇S
• Molecular Weight: 515.70
• CAS Registry Number: 25696-60-0
• SMILES: [C@@]14([C@H]([C@H](O)[C@H](O)C2C1CC[C@]3(C2CC[C@@H]3[C@@H](CCC(=O)NCC[S](=O)(=O)O)C)C)C[C@H](O)CC4)C
• InChI: 1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18?,19?,20+,22?,23+,24-,25-,26-/m1/s1
• InChIKey: XSOLDPYUICCHJX-OEYGYFRSSA-N

Properties

• Density: 1.265g/cm³ (Cal.)