6-Nitrocholesterol
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Also Known As: 6-Nitrocholesterol|6-nitrocholest-5-en-3-ol|Cholest-5-en-3-ol,6-nitro-, -|Cholest-5-en-3-ol, 6-nitro-, (3beta)-|cholest-5-en-3-ol, 6-nitro-,(3|A)-|(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Molecular Formula | C27H45NO3 |
|---|---|
| Molecular Weight | 431.33994 g/mol |
| LogP | 8.1 |
| Topological Polar Surface Area | 66.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 431.33994 |
| Monoisotopic Mass | 431.33994 |
| Heavy Atoms | 31 |
| Complexity | 724.0 |
Chemical Identifiers
| CAS Number | 86689-93-2 |
|---|---|
| SMILES | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=C4[C@@]3(CC[C@@H](C4)O)C)[N+](=O)[O-])C |
| InChIKey | PGRKJDDEUNIWAZ-OLSNINGUSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
6-Nitrocholesterol (CAS 86689-93-2), with molecular formula C27H45NO3 and molecular weight 431.33994 g/mol. IUPAC: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.