16,17-dimethoxy-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: 216892
• Molecular Formular: C24H20N2O5
• Molecular Mass: 416.426
• Monoisotopic Mass: 416.13722175
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)C)C
• InChI: InChI=1S/C24H20N2O5/c1-12(27)13(2)31-14-5-7-18-17(11-14)15-9-10-25-21-16-6-8-19(29-3)23(30-4)20(16)24(28)26(18)22(15)21/h5-11,13H,1-4H3
• InChIKey: KQAVSUFRDQYKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-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-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: 164272802
• PubChem CID: 16407064

CALCULATED PROPERTIES

• Acid pKa: 18.15562
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.007333
• LogD (pH = 7.4): 3.0103474
• Log P: 3.010386
• Molar Refractivity: 113.4815 cm^3
• Polarizability: 47.42488 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds