(3alpha,5beta,7alpha,12alpha,23R)-3,7,12,23-Tetrahydroxycholan-24-oic acid

(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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

Also Known As: alpha-Phocaecholic acid|3,7,12,23-TCOA|3,7,12,23-Tetrahydroxycholan-24-oic acid|KST-1A8312|EX-A8367|3alpha,7alpha,12alpha,23R-Tetrahydroxycholanic acid|(23R)-3alpha,7alpha,12alpha,23-Tetrahydroxy-5beta-cholan-24-oic Acid|disodium 2-[(dodecyloxy)carbonyl]-4-sulfonatobenzoate|(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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|3alpha,7alpha,12alpha,23-Tetrahydroxy-5beta-cholan-24-oic acid|(3|A,5|A,7|A,12|A,23r)-3,7,12,23-tetrahydroxycholan-24-oic acid|Cholan-24-oic acid, 3,7,12,23-tetrahydroxy-, (3alpha,5beta,7alpha,12alpha,23R)-|(3alpha,5beta,7alpha,12alpha,23R)-3,7,12,23-tetrahydroxycholan-24-oic acid|(2R,4R)-2-hydroxy-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

Molecular Formula	C24H40O6
Molecular Weight	424.2825 g/mol
LogP	3.0
Topological Polar Surface Area	118.0 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	6
Rotatable Bonds	4
Exact Mass	424.2825
Monoisotopic Mass	424.2825
Heavy Atoms	30
Complexity	668.0

Chemical Identifiers

CAS Number	80263-70-3
SMILES	C[C@H](C[C@H](C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChIKey	UJYLRDMHTJWIQW-SWSYAYITSA-N