6-Nitrocholesteryl Acetate
[CAS# 1912-54-5]

Identification

• Name: 6-Nitrocholesteryl Acetate
• Synonyms: [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-Dimethylhexyl]-10,13-Dimethyl-6-Nitro-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Acetate; Acetic Acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-Dimethylhexyl]-10,13-Dimethyl-6-Nitro-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ester; [(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] Ethanoate
• Molecular Formula: C₂₉H₄₇NO₄
• Molecular Weight: 473.69
• CAS Registry Number: 1912-54-5
• EINECS: 217-623-0
• SMILES: [C@H]23[C@H]1[C@@]([C@H](CC1)[C@@H](CCCC(C)C)C)(CC[C@@H]2[C@@]4(C(=C([N+]([O-])=O)C3)C[C@@H](OC(=O)C)CC4)C)C
• InChI: 1S/C29H47NO4/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(30(32)33)26-16-21(34-20(4)31)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-19,21-25H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,28-,29-/m1/s1
• InChIKey: HBNDZPJHNAAEAB-XGRWYXQASA-N

Properties

• Density: 1.075g/cm³ (Cal.)
• Boiling point: 546.453°C at 760 mmHg (Cal.)
• Flash point: 167.208°C (Cal.)