Back to Search
6-Ketocholestanol
CAS: 1175-06-0 | C27H46O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1175-06-0
Molecular Formula:
C27H46O2
Molecular Mass:
402.66 g/mol
Names and Synonyms:
6-Ketocholestanol
Cholestan-6-one, 3-hydroxy-, (3β,5α)-
5α-Cholestan-6-one, 3β-hydroxy-
(3β,5α)-3-Hydroxycholestan-6-one
3β-Hydroxy-5α-cholestan-6-one
5α-Cholestan-3β-ol-6-one
6-Ketocholestanol
YS 164
6-Oxocholestanol
NSC 178278
Identifiers:
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:
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
Key Properties
Melting Point
143-144 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.66 g/mol | CAS Common Chemistry |
| 402.66300000000024 g/mol | RDKit | |
| 402.349780712 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 |
| Molar Refractivity | 119.46680000000008 | RDKit |
