Allolithocholic acid

(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-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: Allolithocholic acid|AlloLCA|Allolithocholicacid|Isolithocholic acid|3alpha-Hydroxy-5alpha-cholan-24-oic Acid|3a-Hydroxy-5a-cholanoic acid|5alpha-cholanoic acid-3alpha-ol|Cholan-24-oic acid,3-hydroxy-, (3a,5a)-|BL-M000489|(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-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,5alpha)-3-Hydroxycholan-24-oic acid|(4R)-4-[(1R,3aS,3bR,5aS,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid|3alpha-Hydroxy-5alpha-cholan-24-oic Acid ; (3alpha,5alpha)-3-Hydroxycholan-24-oic Acid ; 3alpha-Hydroxy-5alpha-cholanoic Acid ; (R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic Acid

Molecular Formula	C24H40O3
Molecular Weight	376.29776 g/mol
LogP	5.5071
Topological Polar Surface Area	57.53 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	2
Rotatable Bonds	4
Exact Mass	376.29776
Monoisotopic Mass	376.29776
Heavy Atoms	27
Complexity	573.9736

Chemical Identifiers

CAS Number	2276-94-0
SMILES	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C