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Molecule
Cholestanol
CAS: 80-97-7 · C27H48O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-97-7
- Molecular Formula
- C27H48O
- Molecular Mass
- 388.68 g/mol
Identifiers
CAS Registry Number
80-97-7
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
QYIXCDOBOSTCEI-QCYZZNICSA-N
InChI
InChI=1S/C27H48O/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/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
Names and Synonyms
- Cholestanol Common Name
- Cholestan-3-ol, (3β,5α)- Synonym
- 5α-Cholestan-3β-ol Synonym
- (3β,5α)-Cholestan-3-ol Synonym
- β-Cholestanol Synonym
- Dihydrocholesterol Synonym
- 3β-Hydroxycholestane Synonym
- Zymostanol Synonym
- 5α-Dihydrocholesterol Synonym
- Dihydrocholesterin Synonym
- 5α-Cholestanol Synonym
- Cholestan-3β-ol Synonym
- Cholestanol Synonym
- 3β-Hydroxy-5α-cholestane Synonym
- NSC 18188 Synonym
- Lathostanol Synonym
- Dihydrolathosterol Synonym
- 5α(H)-Cholestan-3β-ol Synonym
- (+)-Dihydrocholesterol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.68 g/mol | CAS Common Chemistry |
| 388.68000000000023 g/mol | RDKit | |
| Canonical SMILES | OC1CCC2(C)C(CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H48O/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/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QYIXCDOBOSTCEI-QCYZZNICSA-N | CAS Common Chemistry |
| Melting Point | 141.5 °C | CAS Common Chemistry |
| Name | Cholestanol | 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 | 7.468600000000009 | RDKit |
| 7.4686 | RDKit | |
| Molar Refractivity | 119.07680000000009 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 388.370516156 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
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140
120
100
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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 = 388.68 g/mol. Edit any field — others recompute live.
