(3beta,5beta,9beta)-3-(Acetyloxy)cholan-24-Oic Acid

(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-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: lithocholic acid acetate|LCA acetate|ACETYLLITHOCHOLIC ACID|Lithocholic acid 3-acetate|ACETYLLITHOCHOLICACID|3alpha-Acetoxy-5beta-cholanic acid|3-(Acetyloxy)cholan-24-oic acid #|3alpha-acetoxy-5beta-cholan-24-oic acid|(3beta,5beta,9beta)-3-(Acetyloxy)cholan-24-Oic Acid|SID:152186823|(3alpha,5beta)-3-(Acetyloxy)cholan-24-oic acid|(3|A,5|A)-3-(Acetyloxy)cholan-24-oic acid|(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-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|(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-(acetyloxy)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid|(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid|(R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-acetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid|LOA

Molecular Formula	C26H42O4
Molecular Weight	418.30832 g/mol
LogP	6.0779
Topological Polar Surface Area	63.6 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	3
Rotatable Bonds	5
Exact Mass	418.30832
Monoisotopic Mass	418.30832
Heavy Atoms	30
Complexity	673.94476

Chemical Identifiers

CAS Number	4057-84-5
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)OC(=O)C)C)C