Molecular properties
- Formula
- C24H40O5
- Molar mass
- 408.60 g·mol−1
- Exact mass
- 408.2876 Da
- 5
- 4
- 5
- 98.00 Ų
- 3.6 (PubChem computed XLogP3-AA descriptor)
- CAS
- 81-25-4
- PubChem CID
- 221493
Molecule record
cholic acid
C24H40O5
408.60 g/mol
Interactions
- Polarity
- Often polar; exact polarity depends on size, substitution, and ionization state.
- Acid-base behavior
- Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
- Intermolecular forces
- Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.
Functional groups
Alcohol
Aromatic ring
Carboxylic acid
Phenol
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | 3.6 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 17-beta-(1-Methyl-3-carboxypropyl)etiocholane-3alpha,7alpha,12alpha-triol
- 3,7,12-Trihydroxy-cholan-24-oic acid (3-alpha,5-beta,7-alpha,12-alpha)
- 3,7,12-Trihydroxycholanic acid
- 3-alpha,7-alpha,12-alpha-Trihydroxycholansaeure
- 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid
- 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid
- 81-25-4
- CHEBI:16359
Show all 23 synonyms
- Cholalic acid
- Cholalin
- Cholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha,5-beta,7-alpha,12-alpha)-
- Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)-
- Cholbam
- Cholic acid, 5beta-
- Cholsaeure
- Colalin
- DTXSID6040660
- G1JO7801AE
- NSC-6135
- RefChem:54816
- cholicacid
- kolbam
- orphacol
Structure identifiers
- Canonical SMILES
- C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
- Isomeric SMILES
- C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
- InChI
- InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
- InChIKey
- BHQCQFFYRZLCQQ-OELDTZBJSA-N
- PubChem CID
- 221493
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
3350 cm−1broad O-H (simulated)
3000 cm−1broad acid O-H (simulated)
1710 cm−1C=O acid (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for cholic acid; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for cholic acid; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.