methyl 4-[14-(3,4-dimethoxyphenyl)-9-hexanoyl-12-hydroxy-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1,3,5,7,11-pentaen-10-yl]benzoate

• ChemBase ID: 194287
• Molecular Formular: C35H38N2O6
• Molecular Mass: 582.68602
• Monoisotopic Mass: 582.27298695
• SMILES: C12=C(CC(CC2=Nc2c(N(C1c1ccc(C(=O)OC)cc1)C(=O)CCCCC)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: CCCCCC(=O)N1c2ccccc2N=C2C(=C(O)CC(C2)c2ccc(c(c2)OC)OC)C1c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C35H38N2O6/c1-5-6-7-12-32(39)37-28-11-9-8-10-26(28)36-27-19-25(24-17-18-30(41-2)31(21-24)42-3)20-29(38)33(27)34(37)22-13-15-23(16-14-22)35(40)43-4/h8-11,13-18,21,25,34,38H,5-7,12,19-20H2,1-4H3
• InChIKey: ZVYPWJUQUIOWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[14-(3,4-dimethoxyphenyl)-9-hexanoyl-12-hydroxy-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-10-yl]benzoate
• IUPAC Traditional name: methyl 4-[14-(3,4-dimethoxyphenyl)-9-hexanoyl-12-hydroxy-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-10-yl]benzoate

Database IDs

• PubChem SID: 164250197
• PubChem CID: 4208782

CALCULATED PROPERTIES

• Acid pKa: 8.090228
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.482393
• LogD (pH = 7.4): 6.402968
• Log P: 6.4835944
• Molar Refractivity: 168.29 cm^3
• Polarizability: 63.653484 Å^3
• Polar Surface Area: 97.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds