Obeticholic acid

CAS Registry Number®

459789-99-2
No image available.

CAS Name

Obeticholic acid

Molecular Formula

C26H44O4

Molecular Mass

420.63

Cite this Page

Obeticholic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=459789-99-2 (retrieved 2024-07-12) (CAS RN: 459789-99-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

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

InChIKey

InChIKey=ZXERDUOLZKYMJM-ZWECCWDJSA-N

SMILES

C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@]([C@@H](CCC(O)=O)C)(CC4)[H])[H])([C@H](O)[C@H](CC)[C@@]1(C[C@H](O)CC2)[H])[H])[H]

Canonical SMILES

O=C(O)CCC(C)C1CCC2C3C(O)C(CC)C4CC(O)CCC4(C)C3CCC12C

Other Names for this Substance

  • Cholan-24-oic acid, 6-ethyl-3,7-dihydroxy-, (3α,5β,6α,7α)-
  • (3α,5β,6α,7α)-6-Ethyl-3,7-dihydroxycholan-24-oic acid
  • 6-Ethylchenodeoxycholic acid
  • 3α,7β-Dihydroxy-6α-ethyl-5β-cholan-24-oic acid
  • Obeticholic acid