(3S,5Z,7E,14xi,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-yl 3,5-dinitrobenzoate
[CAS# 859928-95-3]

Identification

• Name: (3S,5Z,7E,14xi,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-yl 3,5-dinitrobenzoate
• Synonyms: (1S,3Z)-3-{2-[(1R,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl 3,5-dinitrobenzoate; (3,5-Dinitro-benzoic acid-4-methylene-3-{2-[7a-methyl-1-1,4,5-trimethyl-hex-2-enyl)-octahydro-inden-4-ylidene]-ethylidene}-cyclohexyl ester); 3,5-Dinitro-benzoicacid-4-methylene-3-{2-[7a-methyl-1-(1,4,5-trimethyl-hex-2-enyl)-octahydro-inden-4-ylidene]-ethylidene}-cyclohexyl ester
• Molecular Formula: C₃₅H₄₆N₂O₆
• Molecular Weight: 590.75
• CAS Registry Number: 859928-95-3
• SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)OC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])C
• InChI: 1S/C35H46N2O6/c1-22(2)23(3)9-10-25(5)32-15-16-33-26(8-7-17-35(32,33)6)12-13-27-20-31(14-11-24(27)4)43-34(38)28-18-29(36(39)40)21-30(19-28)37(41)42/h9-10,12-13,18-19,21-23,25,31-33H,4,7-8,11,14-17,20H2,1-3,5-6H3/b10-9+,26-12+,27-13-/t23-,25+,31-,32+,33?,35+/m0/s1
• InChIKey: LECFLFJCNVVCCI-JJAUOYBLSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 669.5±55.0°C at 760 mmHg (Cal.)
• Flash point: 207.4±33.5°C (Cal.)
• Refractive index: 1.573 (Cal.)