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Molecule
Lithocholic Acid
CAS: 434-13-9 · C24H40O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 434-13-9
- Molecular Formula
- C24H40O3
- Molecular Mass
- 376.58 g/mol
Identifiers
CAS Registry Number
434-13-9
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]3CC[C@]12C
InChI Key
SMEROWZSTRWXGI-HVATVPOCSA-N
InChI
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
Names and Synonyms
- Lithocholic Acid Synonym
- Cholan-24-oic acid, 3-hydroxy-, (3α,5β)- Synonym
- 5β-Cholan-24-oic acid, 3α-hydroxy- Synonym
- 5β-Cholanic acid, 3α-hydroxy- Synonym
- (3α,5β)-3-Hydroxycholan-24-oic acid Synonym
- 3α-Hydroxycholanic acid Synonym
- 3α-Hydroxy-5β-cholanic acid Synonym
- Lithocholic acid Synonym
- 3α-Hydroxy-5β-cholanoic acid Synonym
- 3α-Hydroxy-5β-cholan-24-oate Synonym
- 3-Hydroxycholan-24-oic acid Synonym
- 17β-(1-Methyl-3-carboxypropyl)etiocholan-3α-ol Synonym
- 3α-Hydroxy-5β-cholan-24-oic acid Synonym
- NSC 683770 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.58 g/mol | CAS Common Chemistry |
| 376.5810000000002 g/mol | RDKit | |
| 376.581 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lithocholic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SMEROWZSTRWXGI-HVATVPOCSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C | CAS Common Chemistry |
| Name | Lithocholic acid | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 5.507100000000006 | RDKit |
| 5.5071 | RDKit | |
| Molar Refractivity | 107.25760000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9583 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 376.29774513999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 376.58 g/mol. Edit any field — others recompute live.
