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Molecule
Cholesteryl Methyl Carbonate
CAS: 15507-52-5 · C29H48O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15507-52-5
- Molecular Formula
- C29H48O3
- Molecular Mass
- 444.70 g/mol
Identifiers
CAS Registry Number
15507-52-5
SMILES
COC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChI Key
WHMGDIMLSAAHJQ-OHPSOFBHSA-N
InChI
InChI=1S/C29H48O3/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(32-27(30)31-6)14-16-28(21,4)26(23)15-17-29(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1
Names and Synonyms
- Cholesteryl Methyl Carbonate Synonym
- Cholest-5-en-3-ol (3β)-, 3-(methyl carbonate) Synonym
- Cholesterol, methyl carbonate Synonym
- Cholest-5-en-3-ol (3β)-, methyl carbonate Synonym
- Carbonic acid, cholesteryl methyl ester Synonym
- Cholesteryl methyl carbonate Synonym
- NSC 93985 Synonym
- Cholest-5-en-3β-ol methyl carbonate Synonym
- 5-Cholesten-3β-ol methyl carbonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 444.70 g/mol | CAS Common Chemistry |
| 444.7000000000004 g/mol | RDKit | |
| 444.7 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C29H48O3/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(32-27(30)31-6)14-16-28(21,4)26(23)15-17-29(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WHMGDIMLSAAHJQ-OHPSOFBHSA-N | CAS Common Chemistry |
| Melting Point | 115 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Cholesteryl methyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 8.179400000000008 | RDKit |
| 8.1794 | RDKit | |
| Molar Refractivity | 130.32400000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8966 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 444.36034539599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 444.70 g/mol. Edit any field — others recompute live.
