Molecular properties
- Formula
- C26H44O4
- Molar mass
- 420.63 g·mol−1
- Exact mass
- 420.3240 Da
- 5
- PubChem CID
- 447715
Molecule record
(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
C26H44O4
420.63 g/mol
Loading structure
Functional groups
Alcohol
Alkane / alkyl carbon
Carboxylic acid
Physical properties
No source-backed physical properties are curated for this molecule yet.
Common names and synonyms
- (3alpha,5beta,6alpha,7alpha)-6-Ethyl-3,7-dihydroxycholan-24-oic acid
- 0462Z4S4OZ
- 459789-99-2
- 6-ECDCA
- 6-Ethyl-CDCA
- 6-Ethylchenodeoxycholic acid
- 6-alpha-ethylchenodeoxycholic acid
- 6-ethyl-3,7-dihydroxycholan-24-oic acid
Show all 24 synonyms
- 6alpha-ethyl-3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid
- 6alpha-ethylchenodeoxycholic acid
- CHEBI:43602
- Cholan-24-oic acid, 6-ethyl-3,7-dihydroxy-, (3alpha,5beta,6alpha,7alpha)-
- DSP-1747
- DSP1747
- DTXSID20196671
- INT-747
- INT747
- Obeticholic acid
- ObeticholicAcid
- Ocaliva
- RefChem:57128
- acide obeticholique
- acido obeticolico
- acidum obeticholicum
Structure identifiers
- Canonical 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
- Isomeric SMILES
- CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
- 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
- ZXERDUOLZKYMJM-ZWECCWDJSA-N
- PubChem CID
- 447715
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
No redistributable or simulated spectroscopy record is attached yet.
Simulated NMR
On-demand educational prediction for (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; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for (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; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.