3,12-Dihydroxy-7-Oxocholanoyltaurine
[CAS# 67460-69-9]

Identification

• Name: 3,12-Dihydroxy-7-Oxocholanoyltaurine
• Synonyms: 2-[[(4R)-4-[(3R,5S,10S,12S,13R,17R)-3,12-Dihydroxy-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,12S,13R,17R)-3,12-Dihydroxy-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; 3,12-Hoct
• Molecular Formula: C₂₆H₄₃NO₇S
• Molecular Weight: 513.69
• CAS Registry Number: 67460-69-9
• SMILES: [C@H]1(CC[C@]3([C@@H](C1)CC(C4C2CC[C@H]([C@@H](CCC(NCC[S](=O)(=O)O)=O)C)[C@@]2(C)[C@H](CC34)O)=O)C)O
• InChI: 1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-20,22,24,28,30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19?,20?,22+,24?,25+,26-/m1/s1
• InChIKey: VXWYZDSFMHCNQA-QLNOFAPQSA-N

Properties

• Density: 1.261g/cm³ (Cal.)