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Molecule
7-Ketolithocholic Acid
CAS: 4651-67-6 · C24H38O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4651-67-6
- Molecular Formula
- C24H38O4
- Molecular Mass
- 390.56 g/mol
Identifiers
CAS Registry Number
4651-67-6
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
DXOCDBGWDZAYRQ-AURDAFMXSA-N
InChI
InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1
Names and Synonyms
- 7-Ketolithocholic Acid Systematic Name
- 5β-Cholan-24-oic acid, 3α-hydroxy-7-oxo- Synonym
- Cholan-24-oic acid, 3-hydroxy-7-oxo-, (3α,5β)- Synonym
- 5β-Cholanic acid, 3α-hydroxy-7-oxo- Synonym
- (3α,5β)-3-Hydroxy-7-oxocholan-24-oic acid Synonym
- 3α-Hydroxy-7-oxo-5β-cholanoic acid Synonym
- 7-Ketochenodeoxycholic acid Synonym
- 7-Ketolithocholic acid Synonym
- 7-Oxolithocholic acid Synonym
- 7-Oxo-3α-hydroxycholan-24-oic acid Synonym
- 3α-Hydroxy-7-oxo-5β-cholanic acid Synonym
- 5β-Cholanic acid-3α-ol-7-one Synonym
- 3α-Hydroxy-7-oxo-5β-cholan-24-oic acid Synonym
- Nutriacholic acid Synonym
- NSC 226118 Synonym
- 7-keto-Lithocholic acid Synonym
- 3α-Hydroxy-7-oxo-5β-cholic acid Synonym
- 3α-Hydroxy-7-keto-5β-cholanic acid Synonym
- 7K-LCA Synonym
- 3α-Hydroxy-7-keto-5β-cholan-24-oic acid Synonym
- keto-Lithocholic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.56 g/mol | CAS Common Chemistry |
| 390.5640000000002 g/mol | RDKit | |
| 390.564 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DXOCDBGWDZAYRQ-AURDAFMXSA-N | CAS Common Chemistry |
| Melting Point | 202-203 °C | CAS Common Chemistry |
| Name | 7-Ketolithocholic acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 4.686100000000005 | RDKit |
| 4.6861 | RDKit | |
| Molar Refractivity | 107.64760000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 390.277009696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 390.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H38O4.
