2-{[(5beta,7alpha,8xi,9xi,12alpha,14xi)-7,12-Dihydroxy-24-Oxocholan-24-Yl]Amino}Ethanesulfonic Acid
[CAS# 5571-91-5]

Identification

• Name: 2-{[(5beta,7alpha,8xi,9xi,12alpha,14xi)-7,12-Dihydroxy-24-Oxocholan-24-Yl]Amino}Ethanesulfonic Acid
• Synonyms: Ethanesulfonic acid, 2-(((5β,7α,12α)-7,12-dihydroxy-24-oxocholan-24-yl)amino)-; Tauro-7,12-dihydroxycholanic acid
• Molecular Formula: C₂₆H₄₅NO₆S
• Molecular Weight: 499.70
• CAS Registry Number: 5571-91-5
• SMILES: O=S(=O)(O)CCNC(=O)CC[C@@H](C)[C@H]4CCC3C2C([C@@]1([C@@H](CCCC1)C[C@H]2O)C)C[C@H](O)[C@@]34C
• InChI: 1S/C26H45NO6S/c1-16(7-10-23(30)27-12-13-34(31,32)33)18-8-9-19-24-20(15-22(29)26(18,19)3)25(2)11-5-4-6-17(25)14-21(24)28/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19?,20?,21-,22+,24?,25+,26-/m1/s1
• InChIKey: BMWSFHZBPQDIQC-ABFCIMNRSA-N

Properties

• Density: 1.217g/cm³ (Cal.)