Obeticholic acid
CAS Registry Number®
459789-99-2
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CAS Name
Obeticholic acidMolecular Formula
C26H44O4Molecular Mass
420.63Cite 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 ) (CAS RN: 459789-99-2). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Compound Properties
Melting Point (1)
108-110 °C
Source(s)
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
