Chenodeoxycholate sulfate conjugate

(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;sulfuric acid

Also Known As: CDCS|Chenodeoxycholate 3-sulphate|Chenodeoxycholic acid sulfate|Chenodeoxycholic acid 3-sulfate|Chenodeoxycholate sulfate conjugate|Chenodeoxycholic acid sulfate conjugate|3,7-Dihydroxycholan-24-oic acid--sulfuric acid (1/1)|Cholan-24-oic acid, 3,7-dihydroxy-, hydrogen sulfate, (3alpha,5beta,7alpha)-|(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid; sulfuric acid|(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;sulfuric acid|3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid--sulfuric acid (1/1)

Molecular Formula	C24H42O8S
Molecular Weight	490.26004 g/mol
LogP	3.8251
Topological Polar Surface Area	152.36 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	5
Rotatable Bonds	4
Exact Mass	490.26004
Monoisotopic Mass	490.26004
Heavy Atoms	33
Complexity	807.28186

Chemical Identifiers

CAS Number	39280-88-1
SMILES	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.OS(=O)(=O)O