methyl (5E)-5-({[6-({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)hexyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

• ChemBase ID: 181971
• Molecular Formular: C28H40N2O8
• Molecular Mass: 532.6258
• Monoisotopic Mass: 532.27846625
• SMILES: C\1(=C\NCCCCCCN/C=C\2/C(=O)C(C(CC2=O)(C)C)C(=O)OC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)/C(=C/NCCCCCCN/C=C/2\C(=O)CC(C(C2=O)C(=O)OC)(C)C)/C(=O)CC1(C)C
• InChI: InChI=1S/C28H40N2O8/c1-27(2)13-19(31)17(23(33)21(27)25(35)37-5)15-29-11-9-7-8-10-12-30-16-18-20(32)14-28(3,4)22(24(18)34)26(36)38-6/h15-16,21-22,29-30H,7-14H2,1-6H3/b17-15+,18-16+
• InChIKey: RLQGKUISCABMBZ-YTEMWHBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5E)-5-({[6-({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)hexyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl (5E)-5-({[6-({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)hexyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164237881
• PubChem CID: 5924597

CALCULATED PROPERTIES

• Acid pKa: 8.933243
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.6510918
• LogD (pH = 7.4): 3.6387622
• Log P: 3.1846242
• Molar Refractivity: 140.3686 cm^3
• Polarizability: 54.541996 Å^3
• Polar Surface Area: 144.94 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds