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Molecule
(-)-Cholesteryl Acetate
CAS: 604-35-3 · C29H48O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 604-35-3
- Molecular Formula
- C29H48O2
- Molecular Mass
- 428.70 g/mol
Identifiers
CAS Registry Number
604-35-3
SMILES
CC(=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
XUGISPSHIFXEHZ-VEVYEIKRSA-N
InChI
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
Names and Synonyms
- (-)-Cholesteryl Acetate Synonym
- Cholest-5-en-3-ol (3β)-, 3-acetate Synonym
- Cholesterol, acetate Synonym
- Cholest-5-en-3-ol (3β)-, acetate Synonym
- Cholesteryl acetate Synonym
- 3β-Acetoxycholest-5-ene Synonym
- Cholest-5-en-3β-ol acetate Synonym
- Cholest-5-en-3β-yl acetate Synonym
- Cholesterin acetate Synonym
- (-)-Cholesteryl acetate Synonym
- Cholesterol 3β-acetate Synonym
- 3-Cholesteryl acetate Synonym
- Cholesterol 3-acetate Synonym
- (3β)-Cholest-5-en-3-ol acetate Synonym
- NSC 8799 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.70 g/mol | CAS Common Chemistry |
| 428.70100000000036 g/mol | RDKit | |
| 428.701 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XUGISPSHIFXEHZ-VEVYEIKRSA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | (-)-Cholesteryl acetate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 7.95950000000001 | RDKit |
| 7.9595 | RDKit | |
| Molar Refractivity | 128.60000000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8966 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 428.365430776 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 = 428.70 g/mol. Edit any field — others recompute live.
