Tauro-3,7-dihydroxy-12-ketocholanoic acid
2-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Also Known As: Tauro-3,7-dihydroxy-12-ketocholanoic acid|Tauro-3alpha,7alpha-dihydroxy-12-keto-5beta-cholanoic acid|3,7-Dihydroxy-12-oxo-N-(2-sulfoethyl)cholan-24-imidic acid|tauro-3 alpha,7 alpha-dihydroxy-12-keto-5 beta-cholanoic acid|2-{[(3|A,5|A,7|A,8xi,9xi,14xi)-3,7-dihydroxy-12,24-dioxocholan-24-yl]amino}ethanesulfonic acid|Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha)-3,7-dihydroxy-12,24-dioxocholan-24-yl)amino)-|(8xi,9xi,14xi)-3alpha,7alpha-Dihydroxy-12-oxo-N-(2-sulfoethyl)-5beta-cholan-24-imidic acid
| Molecular Formula | C26H43NO7S |
|---|---|
| Molecular Weight | 513.276 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 149.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 513.276 |
| Monoisotopic Mass | 513.276 |
| Heavy Atoms | 35 |
| Complexity | 932.0 |
Chemical Identifiers
| CAS Number | 781-33-9 |
|---|---|
| SMILES | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@]1(C(=O)CC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
| InChIKey | FFCCMCGVGUOGGP-AHBZRTSYSA-N |
Product Overview
Tauro-3,7-dihydroxy-12-ketocholanoic acid (CAS 781-33-9), with molecular formula C26H43NO7S and molecular weight 513.276 g/mol. IUPAC: 2-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid.