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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 Weight:
402.53100000000023 g/mol
Names and Synonyms:
Dehydrocholic Acid
Dehychol
Cholan-24-oic acid, 3,7,12-trioxo-, (5β)-
5β-Cholan-24-oic acid, 3,7,12-trioxo-
(5β)-3,7,12-Trioxocholan-24-oic acid
Acolen
Bilidren
Bilostat
Cholagon
Cholic acid, dehydro-
Chologon
Dehydrocholic acid
Deidrocolico Vita
Didrocolo
Decholin
Erebile
Felacrinos
Hykolex
Ketocholanic acid
Oxycholin
Procholon
Triketocholanic acid
3,7,12-Triketo-5β-cholanic acid
3,7,12-Triketocholanic acid
3,7,12-Triketo-5β-cholanoic acid
3,7,12-Trioxo-5β-cholanic acid
3,7,12-Trioxocholanic acid
Dilabil
DHC
Cholimed
Dehycon
Didocol
Dehystolin
Sanocholen
Drenobyl
Novocolin
3,7,12-Trioxo-5β-cholan-24-oic acid
Hydrochol
3,7,12-Tri-keto-5β-Cholan-24-oic acid
Cholepatin
Cholan DH
NSC 8796
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 402.53 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dehydrocholic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=OHXPGWPVLFPUSM-KLRNGDHRSA-N None | Legacy Database |
| cas-melting-point | 237 °C None | Legacy Database |
| cas-name | 3,7,12-Triketo-5β-cholanoic acid None | Legacy Database |
| wikipedia-name | Dehydrocholic acid None | Legacy Database |
| LogP | 4.073300000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 402.53100000000023 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 402.24062418799997 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 29 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 88.50999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 107.03780000000009 | RDKit |
