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Molecule
Dehydrocholic Acid
CAS: 81-23-2 · C24H34O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81-23-2
- Molecular Formula
- C24H34O5
- Molecular Mass
- 402.53 g/mol
Identifiers
CAS Registry Number
81-23-2
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChI Key
OHXPGWPVLFPUSM-KLRNGDHRSA-N
InChI
InChI=1S/C24H34O5/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/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
Names and Synonyms
- Dehydrocholic Acid Synonym
- Dehychol Synonym
- Cholan-24-oic acid, 3,7,12-trioxo-, (5β)- Synonym
- 5β-Cholan-24-oic acid, 3,7,12-trioxo- Synonym
- (5β)-3,7,12-Trioxocholan-24-oic acid Synonym
- Acolen Synonym
- Bilidren Synonym
- Bilostat Synonym
- Cholagon Synonym
- Cholic acid, dehydro- Synonym
- Chologon Synonym
- Dehydrocholic acid Synonym
- Deidrocolico Vita Synonym
- Didrocolo Synonym
- Decholin Synonym
- Erebile Synonym
- Felacrinos Synonym
- Hykolex Synonym
- Ketocholanic acid Synonym
- Oxycholin Synonym
- Procholon Synonym
- Triketocholanic acid Synonym
- 3,7,12-Triketo-5β-cholanic acid Synonym
- 3,7,12-Triketocholanic acid Synonym
- 3,7,12-Triketo-5β-cholanoic acid Synonym
- 3,7,12-Trioxo-5β-cholanic acid Synonym
- 3,7,12-Trioxocholanic acid Synonym
- Dilabil Synonym
- DHC Synonym
- Cholimed Synonym
- Dehycon Synonym
- Didocol Synonym
- Dehystolin Synonym
- Sanocholen Synonym
- Drenobyl Synonym
- Novocolin Synonym
- 3,7,12-Trioxo-5β-cholan-24-oic acid Synonym
- Hydrochol Synonym
- 3,7,12-Tri-keto-5β-Cholan-24-oic acid Synonym
- Cholepatin Synonym
- Cholan DH Synonym
- NSC 8796 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.53 g/mol | CAS Common Chemistry |
| 402.53100000000023 g/mol | RDKit | |
| 402.531 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dehydrocholic_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/C24H34O5/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/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OHXPGWPVLFPUSM-KLRNGDHRSA-N | CAS Common Chemistry |
| Melting Point | 237 °C | CAS Common Chemistry |
| Name | 3,7,12-Triketo-5β-cholanoic acid | CAS Common Chemistry |
| Dehydrocholic acid | CAS Common Chemistry | |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.50999999999999 Ų | RDKit |
| 88.51 Ų | RDKit | |
| LogP | 4.073300000000003 | RDKit |
| 4.0733 | RDKit | |
| Molar Refractivity | 107.03780000000009 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 402.24062418799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 402.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H34O5.
