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

• ChemBase ID: 181776
• 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\C4[C@@](C(CC4)C(/C=C/C(C(C)C)C)C)(CCC3)C)/C(=C)CC2)c1)[O-]
• Canonical SMILES: CC(C(C)C)/C=C/C(C1CCC2[C@]1(C)CCC/C/2=C\C=C\1/CC(CCC1=C)OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C
• InChI: 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-/m1/s1
• InChIKey: LECFLFJCNVVCCI-KFDAMWPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-{2-[(4E,7aR)-1-[(3E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl 3,5-dinitrobenzoate
• IUPAC Traditional name: (3E)-3-{2-[(4E,7aR)-1-[(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: 164237686
• PubChem CID: 16395277

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