Molecule ID: 447715

IUPAC Name: (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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

Description: The molecule is a dihydroxy-5beta-cholanic acid that is chenodeoxycholic acid carrying an additional ethyl substituent at the 6alpha-position. A semi-synthetic bile acid which acts as a farnesoid X receptor agonist and is used for treatment of primary biliary cholangitis. It has a role as a farnesoid X receptor agonist and a hepatoprotective agent. It is a dihydroxy-5beta-cholanic acid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a chenodeoxycholic acid.

SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12

SELFIES: [C][C][C@H1][C@@H1][Branch1][C][O][C@@H1][C@H1][Branch2][Ring1][N][C][C][C@][Branch1][C][C][C@@H1][Branch1][N][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][P][Ring1][=N][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][N][Ring1][Branch2]

InChI: InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 5.7