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Methyl (3Α,5Β)-3-Hydroxy-7-Oxocholan-24-Oate
CAS: 10538-59-7 | C25H40O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10538-59-7
Molecular Formula:
C25H40O4
Molecular Mass:
404.59 g/mol
Names and Synonyms:
Methyl (3Α,5Β)-3-Hydroxy-7-Oxocholan-24-Oate
3α-Hydroxy-7-oxo-5β-cholan-24-oic acid methyl ester
Cholan-24-oic acid, 3-hydroxy-7-oxo-, methyl ester, (3α,5β)-
5β-Cholanic acid, 3α-hydroxy-7-oxo-, methyl ester
5β-Cholan-24-oic acid, 3α-hydroxy-7-oxo-, methyl ester
Methyl (3α,5β)-3-hydroxy-7-oxocholan-24-oate
Methyl 7-keto-3α-hydroxy-5β-cholanoate
Methyl 3α-hydroxy-7-oxo-5β-cholan-24-oate
Methyl 3α-hydroxy-7-oxo-5β-cholanoate
7-Ketolithocholic acid methyl ester
Methyl 3α-hydroxy-7-keto-5β-cholanate
Identifiers:
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:
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
Key Properties
Melting Point
103-104 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.59 g/mol | CAS Common Chemistry |
| 404.59100000000024 g/mol | RDKit | |
| 404.29265976 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 |
| LogP | 4.774500000000004 | RDKit |
| Molar Refractivity | 112.02780000000008 | RDKit |
