16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-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: 218695
• Molecular Formular: C33H28N2O4
• Molecular Mass: 516.58642
• Monoisotopic Mass: 516.20490739
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OC/C=C/c1ccccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(c(c3c3c1c2ncc3)CC(=C)C)OC/C=C/c1ccccc1
• InChI: InChI=1S/C33H28N2O4/c1-20(2)19-24-26(39-18-8-11-21-9-6-5-7-10-21)15-13-25-28(24)23-16-17-34-30-22-12-14-27(37-3)32(38-4)29(22)33(36)35(25)31(23)30/h5-17H,1,18-19H2,2-4H3/b11-8+
• InChIKey: VGBGAFPKSVLHCD-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-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-6-(2-methylprop-2-en-1-yl)-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: 164274605
• PubChem CID: 16408647

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.3072104
• LogD (pH = 7.4): 6.310294
• Log P: 6.3103337
• Molar Refractivity: 152.8524 cm^3
• Polarizability: 62.18085 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds