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Molecule
5Α-Cholestane
CAS: 481-21-0 · C27H48
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 481-21-0
- Molecular Formula
- C27H48
- Molecular Mass
- 372.68 g/mol
Identifiers
CAS Registry Number
481-21-0
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
XIIAYQZJNBULGD-XWLABEFZSA-N
InChI
InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1
Names and Synonyms
- 5Α-Cholestane Synonym
- Cholestane, (5α)- Synonym
- 5α-Cholestane Synonym
- (5α)-Cholestane Synonym
- 28,29,30-Trinorlanostane Synonym
- Cholestane Synonym
- α-Cholestane Synonym
- (20R)-5α(H),14α(H),17α(H)-Cholestane Synonym
- (20R)-5α(H),14α(H),17α(H)-Cholestane Synonym
- NSC 224419 Synonym
- (5R,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-((R)-6-methylheptan-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.68 g/mol | CAS Common Chemistry |
| 372.6810000000002 g/mol | RDKit | |
| 372.681 g/mol | RDKit | |
| Canonical SMILES | CC(C)CCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XIIAYQZJNBULGD-XWLABEFZSA-N | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | 5α-Cholestane | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.497800000000005 | RDKit |
| 8.4978 | RDKit | |
| Molar Refractivity | 117.68700000000011 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 372.375601536 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
External Resources
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MW = 372.68 g/mol. Edit any field — others recompute live.
