16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-5-(2-oxopropoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 218747
• Molecular Formular: C27H24N2O5
• Molecular Mass: 456.48986
• Monoisotopic Mass: 456.16852188
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(c(c3c3c1c2ncc3)CC(=C)C)OCC(=O)C
• InChI: InChI=1S/C27H24N2O5/c1-14(2)12-18-20(34-13-15(3)30)9-7-19-22(18)17-10-11-28-24-16-6-8-21(32-4)26(33-5)23(16)27(31)29(19)25(17)24/h6-11H,1,12-13H2,2-5H3
• InChIKey: ZNQFJLUYZSKXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-5-(2-oxopropoxy)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-5-(2-oxopropoxy)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164274657
• PubChem CID: 16408697

CALCULATED PROPERTIES

• Acid pKa: 18.27527
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7804606
• LogD (pH = 7.4): 3.7835147
• Log P: 3.7835538
• Molar Refractivity: 127.5569 cm^3
• Polarizability: 52.72379 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds