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Molecule
6-Ketocholestanol
CAS: 1175-06-0 · C27H46O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1175-06-0
- Molecular Formula
- C27H46O2
- Molecular Mass
- 402.66 g/mol
Identifiers
CAS Registry Number
1175-06-0
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
JQMQKOQOLPGBBE-ZNCJEFCDSA-N
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,26-,27-/m1/s1
Names and Synonyms
- 6-Ketocholestanol Systematic Name
- Cholestan-6-one, 3-hydroxy-, (3β,5α)- Synonym
- 5α-Cholestan-6-one, 3β-hydroxy- Synonym
- (3β,5α)-3-Hydroxycholestan-6-one Synonym
- 3β-Hydroxy-5α-cholestan-6-one Synonym
- 5α-Cholestan-3β-ol-6-one Synonym
- 6-Ketocholestanol Synonym
- YS 164 Synonym
- 6-Oxocholestanol Synonym
- NSC 178278 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.66 g/mol | CAS Common Chemistry |
| 402.66300000000024 g/mol | RDKit | |
| 402.663 g/mol | RDKit | |
| Canonical SMILES | O=C1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C4(C)CCC(O)CC14 | CAS Common Chemistry |
| InChI | InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,26-,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JQMQKOQOLPGBBE-ZNCJEFCDSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | 6-Ketocholestanol | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.647600000000009 | RDKit |
| 6.6476 | RDKit | |
| Molar Refractivity | 119.46680000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.963 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 402.349780712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 402.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H46O2.
