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Molecule
Cholic Acid
CAS: 81-25-4 · C24H40O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81-25-4
- Molecular Formula
- C24H40O5
- Molecular Mass
- 408.58 g/mol
Identifiers
CAS Registry Number
81-25-4
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI Key
BHQCQFFYRZLCQQ-OELDTZBJSA-N
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
Names and Synonyms
- Cholic Acid Synonym
- Cholan-24-oic acid, 3,7,12-trihydroxy-, (3α,5β,7α,12α)- Synonym
- Cholic acid Synonym
- 5β-Cholanic acid, 3α,7α,12α-trihydroxy- Synonym
- (3α,5β,7α,12α)-3,7,12-Trihydroxycholan-24-oic acid Synonym
- Cholalin Synonym
- 17β-[1-Methyl-3-carboxypropyl]etiocholane-3α,7α,12α-triol Synonym
- 3α,7α,12α-Trihydroxy-5β-cholanic acid Synonym
- 3α,7α,12α-Trihydroxy-5β-cholanoic acid Synonym
- 3α,7α,12α-Trihydroxycholanic acid Synonym
- 3α,7α,12α-Trihydroxy-β-cholanic acid Synonym
- 3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid Synonym
- Colalin Synonym
- NSC-6135 Synonym
- 5β-Cholic acid Synonym
- 5β-Cholanic acid-3α,7α,12α-triol Synonym
- Cholalic acid Synonym
- E 1000 Synonym
- Cholbam Synonym
- Orphacol Synonym
- Kolbam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.58 g/mol | CAS Common Chemistry |
| 408.5790000000002 g/mol | RDKit | |
| 408.579 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cholic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N | CAS Common Chemistry |
| Melting Point | 198 °C | CAS Common Chemistry |
| Name | Cholic acid | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| 97.99 Ų | RDKit | |
| LogP | 3.4487000000000023 | RDKit |
| 3.4487 | RDKit | |
| Molar Refractivity | 110.03720000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9583 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 408.28757437999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 408.58 g/mol. Edit any field — others recompute live.
