Deoxycholic acid 3-sulfate

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

Also Known As: 3-Sulfodeoxycholic acid|Deoxycholic acid 3-sulfate|3alpha-Sulfooxy-12alpha-hydroxy-5beta-cholan-24-oic acid|ST 24:1;O4;S|(3a,5b,12a)-12-hydroxy-Cholan-24-oic acid-3-(sulfooxy)|(3alpha,5beta,12alpha)-12-hydroxy-3-(sulfooxy)cholan-24-oic acid|12alpha-Hydroxy-3alpha-sulfooxy-5beta-cholan-24-oic acid|(3|A,5|A,12|A)-12-Hydroxy-3-(sulfooxy)cholan-24-oic acid|(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid|12alpha-Hydroxy-3alpha-(sulfooxy)-5beta-cholan-24-oic acid|3 alpha-sulfooxy-12 alpha-hydroxy-5 beta-cholan-24-oic acid|3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid 3-sulfate|(3A,5B,12A)- 12-HYDROXY-CHOLAN-24-OIC ACID-3-(SULFOOXY)|cholan-24-oic acid, 12-hydroxy-3-(sulfooxy)-,(3|A,5|A,12|A)-|Cholan-24-oic acid, 12-hydroxy-3-(sulfooxy)-, (3alpha,5beta,12alpha)-|(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-11-hydroxy-9a,11a-dimethyl-7-(sulfooxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid

Molecular Formula	C24H40O7S
Molecular Weight	472.24948 g/mol
LogP	4.5
Topological Polar Surface Area	130.0 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	7
Rotatable Bonds	6
Exact Mass	472.24948
Monoisotopic Mass	472.24948
Heavy Atoms	32
Complexity	823.0

Chemical Identifiers

CAS Number	7151-19-1
SMILES	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C
InChIKey	ARGCPGOJOKCMSW-LLQZFEROSA-N