Showing Metabocard for cholest-4-en-3-one (BASm0000543)
| Common Name | Cholest-4-en-3-one |
|---|---|
| Description | Cholestenone belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, cholestenone is considered to be a sterol lipid molecule. Cholestenone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. |
| Structure | |
| Molecular Formula | C27H44O |
| Average Mass | 384.63770 |
| Monoisotopic Mass | 384.33922 |
| IUPAC Name | (1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one |
| Traditional Name | Cholestenone |
| CAS Registry Number | 601-57-0 |
| SMILES | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
| InChI Identifier | InChI=1S/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 |
| InChI Key | NYOXRYYXRWJDKP-GYKMGIIDSA-N |
| CHEBI ID | CHEBI:16175 |
| HMDB ID | HMDB0000921 |
| State | Not Available |
| Water Solubility | 2.27e-05 g/l |
| logP | 6.57 |
| logS | -7.23 |
| pKa (Strongest Acidic) | 19.09 |
| pKa (Strongest Basic) | -4.82 |
| Hydrogen Acceptor Count | 1 |
| Hydrogen Donor Count | 0 |
| Polar Surface Area | 17.07 Ų |
| Rotatable Bond Count | 5 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 119.57 m³·mol⁻¹ |
| Polarizability | 49.78 |