16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-5-[(3-oxobutan-2-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: 217811
• Molecular Formular: C28H26N2O5
• Molecular Mass: 470.51644
• Monoisotopic Mass: 470.18417194
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OC(C(=O)C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(c(c3c3c1c2ncc3)CC(=C)C)OC(C(=O)C)C
• InChI: InChI=1S/C28H26N2O5/c1-14(2)13-19-21(35-16(4)15(3)31)10-8-20-23(19)18-11-12-29-25-17-7-9-22(33-5)27(34-6)24(17)28(32)30(20)26(18)25/h7-12,16H,1,13H2,2-6H3
• InChIKey: HQGWNOCPPIELMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-5-[(3-oxobutan-2-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-[(3-oxobutan-2-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: 164273721
• PubChem CID: 16407806

CALCULATED PROPERTIES

• Acid pKa: 18.1558
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3492475
• LogD (pH = 7.4): 4.352279
• Log P: 4.352318
• Molar Refractivity: 132.0508 cm^3
• Polarizability: 54.569645 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