HuagongsheHuagongshe Chemistry Print Report · For research reference only
17-Hydroxycholest-4-en-3-one
17-hydroxycholest-4-en-3-one · Cholest-4-en-3-one, 17-hydroxy- (9CI)
Identifiers & Physical Properties
| CAS No. | 157636-45-8 |
|---|---|
| Molecular formula | C27H44O2 |
| Average molar mass | 400.6 g/mol |
| Monoisotopic mass | 400.33413064 g/mol |
| SMILES | CC(C)CCC[C@@H](C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C |
| InChIKey | JPZQAAAKHXFVKO-AHXUHXIQSA-N |
| PubChem CID | 190885 |
| DTXSID | DTXSID60935748 |
Chemical & Physical Properties
| XLogP | 6.6 |
|---|---|
| Topological polar surface area | 37.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 5 |
| Heavy atoms | 29 |
| Formal charge | 0 |
| Complexity | 678 |
| Boiling point | 511.9±50.0 °C(Predicted) |
| Density | 1.03±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 14.93±0.60(Predicted) |