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Molecule
Deoxycholic Acid
CAS: 83-44-3 · C24H40O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83-44-3
- Molecular Formula
- C24H40O4
- Molecular Mass
- 392.58 g/mol
Identifiers
CAS Registry Number
83-44-3
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI Key
KXGVEGMKQFWNSR-LLQZFEROSA-N
InChI
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
Names and Synonyms
- Deoxycholic Acid Synonym
- Cholan-24-oic acid, 3,12-dihydroxy-, (3α,5β,12α)- Synonym
- 5β-Cholan-24-oic acid, 3α,12α-dihydroxy- Synonym
- (3α,5β,12α)-3,12-Dihydroxycholan-24-oic acid Synonym
- Cholic acid, deoxy- Synonym
- Cholorebic Synonym
- Degalol Synonym
- Deoxycholatic acid Synonym
- Deoxycholic acid Synonym
- Desoxycholic acid Synonym
- 3α,12α-Dihydroxycholanic acid Synonym
- 3α,12α-Dihydroxy-5β-cholanoic acid Synonym
- Droxolan Synonym
- 17β-[1-Methyl-3-carboxypropyl]-etiocholane-3α,12α-diol Synonym
- 3α,12α-Dihydroxy-5β-cholanic acid Synonym
- Cholerebic Synonym
- Pyrochol Synonym
- Septochol Synonym
- 3α,12α-Dihydroxy-5β-cholan-24-oic acid Synonym
- 5β-Deoxycholic acid Synonym
- 5β-Cholanic acid-3α,12α-diol Synonym
- 7-Deoxycholic acid Synonym
- NSC 8797 Synonym
- ATX 101 Synonym
- Kybella Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.58 g/mol | CAS Common Chemistry |
| 392.58000000000015 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Deoxycholic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| InChI | InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N | CAS Common Chemistry |
| Melting Point | 176-178 °C | CAS Common Chemistry |
| Name | Deoxycholic acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 4.477900000000005 | RDKit |
| 4.4779 | RDKit | |
| Molar Refractivity | 108.64740000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9583 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 392.29265975999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 392.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H40O4.
