6-Nitrocholest-5-en-3-beta-yl acetate
Basic information
- CAS
1912-54-5- Standard SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=C([N+](=O)[O-])C[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1- InChIKey
HBNDZPJHNAAEAB-XGRWYXQASA-N- Molecular formula
- C29H47NO4
- Average molar mass
- 473.7 g/mol
- Monoisotopic mass
- 473.35050898
Names & identifiers
- Preferred name
- 6-Nitrocholest-5-en-3-beta-yl acetate
- 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-yl] acetate
- English name
- 6-Nitrocholesteryl acetate
- Molecular formula
- C29H47NO4
- Molecular weight
- 473.69
Names & synonyms
1912-54-56-Nitrocholest-5-en-3-beta-yl acetate6-Nitrocholesteryl acetate6-Nitrocholest-5-en-3-yl acetate3beta-Acetoxy-6-nitrocholestene-5EINECS 217-623-0[(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-yl] acetateCholest-5-en-3.beta.-ol, 6-nitro-, acetate (ester)DTXSID50940720HBNDZPJHNAAEAB-XGRWYXQASA-NCholest-5-en-3-ol, 6-nitro-, acetate (ester), (3.beta.)-6-Nitrocholest-5-en-3-yl acetate #
Show more names
6-Nitrocholest-5-en-3β-ol acetate5-CHOLESTEN-6-NITRO-3-BETA-OL ACETATE5-CHOLESTEN-6-NITRO-3BETA-OL 3-ACETATECholest-5-en-3-ol, 6-nitro-, 3-acetate, (3β)-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-nitro-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
6-Nitrocholest-5-en-3beta-yl acetate3.beta.-Acetoxy-6-nitrocholest-5-eneNS00045670Cholest-5-en-3-ol, 6-nitro-, acetate, (3.beta.)-
Properties
Computed structural properties
- XLogP
- 8.7
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 828
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