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Molecule
Cholesteryl Formate
CAS: 4351-55-7 · C28H46O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4351-55-7
- Molecular Formula
- C28H46O2
- Molecular Mass
- 414.67 g/mol
Identifiers
CAS Registry Number
4351-55-7
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
YEYCQJVCAMFWCO-PXBBAZSNSA-N
InChI
InChI=1S/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
Names and Synonyms
- Cholesteryl Formate Synonym
- Cholest-5-en-3-ol (3β)-, 3-formate Synonym
- Cholesterol, formate Synonym
- Cholest-5-en-3-ol (3β)-, formate Synonym
- Cholesteryl formate Synonym
- 3β-(Formyloxy)cholest-5-ene Synonym
- Cholest-5-en-3β-ol formate Synonym
- 5-Cholesten-3β-ol formate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.67 g/mol | CAS Common Chemistry |
| 414.67400000000026 g/mol | RDKit | |
| 414.674 g/mol | RDKit | |
| Canonical SMILES | O=COC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YEYCQJVCAMFWCO-PXBBAZSNSA-N | CAS Common Chemistry |
| Melting Point | 97.5-98.0 °C | CAS Common Chemistry |
| Name | Cholesteryl formate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 7.569400000000009 | RDKit |
| 7.5694 | RDKit | |
| Molar Refractivity | 123.9830000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8929 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 414.349780712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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
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 = 414.67 g/mol. Edit any field — others recompute live.
