16,17-dimethoxy-5-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-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: 217438
• Molecular Formular: C29H22N2O4
• Molecular Mass: 462.49598
• Monoisotopic Mass: 462.15795719
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC/C=C/c1ccccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC/C=C/c1ccccc1
• InChI: InChI=1S/C29H22N2O4/c1-33-24-13-11-21-25(28(24)34-2)29(32)31-23-12-10-19(35-16-6-9-18-7-4-3-5-8-18)17-22(23)20-14-15-30-26(21)27(20)31/h3-15,17H,16H2,1-2H3/b9-6+
• InChIKey: CPRKDGFSPYGGOZ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-5-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-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-5-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-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: 164273348
• PubChem CID: 16407474

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.965296
• LogD (pH = 7.4): 4.9683623
• Log P: 4.968402
• Molar Refractivity: 134.2831 cm^3
• Polarizability: 55.026875 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds