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Molecule
Methyl Cholate
CAS: 1448-36-8 · C25H42O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1448-36-8
- Molecular Formula
- C25H42O5
- Molecular Mass
- 422.61 g/mol
Identifiers
CAS Registry Number
1448-36-8
SMILES
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI Key
DLYVTEULDNMQAR-SRNOMOOLSA-N
InChI
InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
Names and Synonyms
- Methyl Cholate Synonym
- Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3α,5β,7α,12α)- Synonym
- Cholic acid, methyl ester Synonym
- Methyl cholate Synonym
- Methyl 3α,7α,12α-trihydroxy-5β-cholanoate Synonym
- Methyl 3α,7α,12α-trihydroxy-5β-cholan-24-oate Synonym
- NSC 126794 Synonym
- Methyl 3α,7α,12α-trihydroxy-5β-cholan-24-ate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.61 g/mol | CAS Common Chemistry |
| 422.6060000000002 g/mol | RDKit | |
| 422.606 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| InChI | InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DLYVTEULDNMQAR-SRNOMOOLSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | Methyl cholate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| 86.99 Ų | RDKit | |
| LogP | 3.5371000000000024 | RDKit |
| 3.5371 | RDKit | |
| Molar Refractivity | 114.41740000000009 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.96 | RDKit |
| Exact Mass | 422.30322444399997 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
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.
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MW = 422.61 g/mol. Edit any field — others recompute live.
