(3Z)-3-{2-[(4Z)-2-[(3E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl 3,5-dinitrobenzoate

• ChemBase ID: 182121
• Molecular Formular: C35H46N2O6
• Molecular Mass: 590.74954
• Monoisotopic Mass: 590.3355872
• SMILES: [N+](=O)(c1cc([N+](=O)[O-])cc(C(=O)OC2C/C(=C/C=C/3\C4C(CC(C4)C(/C=C/C(C(C)C)C)C)(CCC3)C)/C(=C)CC2)c1)[O-]
• Canonical SMILES: CC(C1CC2C(C1)(C)CCC/C/2=C/C=C\1/CC(CCC1=C)OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])/C=C/C(C(C)C)C
• InChI: InChI=1S/C35H46N2O6/c1-22(2)23(3)9-10-25(5)29-19-33-26(8-7-15-35(33,6)21-29)12-13-27-18-32(14-11-24(27)4)43-34(38)28-16-30(36(39)40)20-31(17-28)37(41)42/h9-10,12-13,16-17,20,22-23,25,29,32-33H,4,7-8,11,14-15,18-19,21H2,1-3,5-6H3/b10-9+,26-12-,27-13-
• InChIKey: RNSFJPLUMBHVCW-HGFMNPHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-{2-[(4Z)-2-[(3E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl 3,5-dinitrobenzoate
• IUPAC Traditional name: (3Z)-3-{2-[(4Z)-2-[(3E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl 3,5-dinitrobenzoate

Database IDs

• PubChem SID: 164238031
• PubChem CID: 16395362

CALCULATED PROPERTIES

• Acid pKa: 18.117037
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 9.425826
• LogD (pH = 7.4): 9.425826
• Log P: 9.425826
• Molar Refractivity: 173.3611 cm^3
• Polarizability: 65.03184 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds