3-Hydroxy-7-oxocholanoyltaurine

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

Also Known As: 3-Hoct|3-Hydroxy-7-oxocholanoyltaurine|Tauro-3alpha-hydroxy-7-keto-5beta-cholanoic acid|3alpha-Hydroxy-7-keto-5beta-cholanoyltaurine|3 alpha-hydroxy-7-keto-5 beta-cholanoyltaurine|tauro-3 alpha-hydroxy-7-keto-5 beta-cholanoic acid|3-Hydroxy-7-oxo-N-(2-sulfoethyl)cholan-24-imidic acid|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|Ethanesulfonic acid, 2-(((3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl)amino)-, (SP-4-2)-|(8xi,9xi,14xi)-3alpha-Hydroxy-7-oxo-N-(2-sulfoethyl)-5beta-cholan-24-imidic acid|2-[(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-7-oxo-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoylamino]-ethanesulfonic acid

Molecular Formula	C26H43NO6S
Molecular Weight	497.2811 g/mol
LogP	3.3
Topological Polar Surface Area	129.0 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	6
Rotatable Bonds	7
Exact Mass	497.2811
Monoisotopic Mass	497.2811
Heavy Atoms	34
Complexity	899.0

Chemical Identifiers

CAS Number	75808-01-4
SMILES	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChIKey	QNRIYEYAHVEGQJ-ANIRCPOUSA-N