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Molecule
Methyl (3Α,5Β)-3-Hydroxy-7-Oxocholan-24-Oate
CAS: 10538-59-7 · C25H40O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10538-59-7
- Molecular Formula
- C25H40O4
- Molecular Mass
- 404.59 g/mol
Identifiers
CAS Registry Number
10538-59-7
SMILES
COC(=O)CC[C@@H](C)[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
FNBYYFMYNRYPPC-YLOOLPOOSA-N
InChI
InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-20,23,26H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,23+,24+,25-/m1/s1
Names and Synonyms
- Methyl (3Α,5Β)-3-Hydroxy-7-Oxocholan-24-Oate Synonym
- 3α-Hydroxy-7-oxo-5β-cholan-24-oic acid methyl ester Synonym
- Cholan-24-oic acid, 3-hydroxy-7-oxo-, methyl ester, (3α,5β)- Synonym
- 5β-Cholanic acid, 3α-hydroxy-7-oxo-, methyl ester Synonym
- 5β-Cholan-24-oic acid, 3α-hydroxy-7-oxo-, methyl ester Synonym
- Methyl (3α,5β)-3-hydroxy-7-oxocholan-24-oate Synonym
- Methyl 7-keto-3α-hydroxy-5β-cholanoate Synonym
- Methyl 3α-hydroxy-7-oxo-5β-cholan-24-oate Synonym
- Methyl 3α-hydroxy-7-oxo-5β-cholanoate Synonym
- 7-Ketolithocholic acid methyl ester Synonym
- Methyl 3α-hydroxy-7-keto-5β-cholanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.59 g/mol | CAS Common Chemistry |
| 404.59100000000024 g/mol | RDKit | |
| 404.591 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCC(C)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-20,23,26H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,23+,24+,25-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FNBYYFMYNRYPPC-YLOOLPOOSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | Methyl (3α,5β)-3-hydroxy-7-oxocholan-24-oate | 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 | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 4.774500000000004 | RDKit |
| 4.7745 | RDKit | |
| Molar Refractivity | 112.02780000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.92 | RDKit |
| Exact Mass | 404.29265976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 404.59 g/mol. Edit any field — others recompute live.
