small molecule

Obeticholic acid

Synonyms/Brands: 6-ECDCA, ocaliva, 6-Ethyl-CDCA, 6-ethylchenodeoxycholic acid, 6alpha-Ethyl-chenodeoxycholic acid
Obeticholic acid is a farnesoid-X receptor (FXR) agonist and is used to treat a number of liver diseases. [A18696] Obeticholic acid has been granted accelerated approval to treat primary biliary cholangitis in combination with ursodeoxycholic acid. [A18696] Approval is limited to monotherapy in patient's who are intolerant to ursodeoxycholic acid, or in combination with ursodeoxycholic acid in adults who have not responded adequately to ursodeoxyholic acid alone. [A18696]
Molecular Formula: C26H44O4
Molecular Weight:: 420.6252
CAS:: 459789-99-2
ATC:: A05AA04
InChiKey:: ZXERDUOLZKYMJM-ZWECCWDJSA-N
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
SMILES:: [H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)[C@]([H])(CC)[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
IUPAC Name:: (4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethyl-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentanoic acid
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