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Molecule
Cholesterol
CAS: 57-88-5 · C27H46O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57-88-5
- Molecular Formula
- C27H46O
- Molecular Mass
- 386.66 g/mol
Identifiers
CAS Registry Number
57-88-5
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
HVYWMOMLDIMFJA-DPAQBDIFSA-N
InChI
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Names and Synonyms
- Cholesterol Synonym
- Cholest-5-en-3-ol (3β)- Synonym
- Cholesterol Synonym
- (3β)-Cholest-5-en-3-ol Synonym
- Cholest-5-en-3β-ol Synonym
- Cholesterin Synonym
- 5:6-Cholesten-3β-ol Synonym
- Dythol Synonym
- 3β-Hydroxycholest-5-ene Synonym
- Provitamin D Synonym
- Cholesteryl alcohol Synonym
- (-)-Cholesterol Synonym
- Δ5-Cholesten-3β-ol Synonym
- Lidinit Synonym
- Lidinite Synonym
- NSC 8798 Synonym
- SyntheChol Synonym
- Marine Cholesterol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.66 g/mol | CAS Common Chemistry |
| 386.6640000000002 g/mol | RDKit | |
| 386.664 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.067 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cholesterol | CAS Common Chemistry |
| Boiling Point | 360 °C | CAS Common Chemistry |
| Canonical SMILES | OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HVYWMOMLDIMFJA-DPAQBDIFSA-N | CAS Common Chemistry |
| Melting Point | 148.5 °C | CAS Common Chemistry |
| Name | Cholesterol | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 7.388700000000009 | RDKit |
| 7.3887 | RDKit | |
| Molar Refractivity | 119.05280000000009 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9259 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 386.354866092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 386.66 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
