2-({16,17-dimethoxy-19-oxo-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-5-yl}oxy)-N-[(3,4-dimethoxyphenyl)methyl]acetamide

• ChemBase ID: 217400
• Molecular Formular: C31H27N3O7
• Molecular Mass: 553.56198
• Monoisotopic Mass: 553.18490022
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1cc(c(cc1)OC)OC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1cc(CNC(=O)COc2ccc3c(c2)c2ccnc4c2n3c(=O)c2c4ccc(c2OC)OC)ccc1OC
• InChI: InChI=1S/C31H27N3O7/c1-37-23-9-5-17(13-25(23)39-3)15-33-26(35)16-41-18-6-8-22-21(14-18)19-11-12-32-28-20-7-10-24(38-2)30(40-4)27(20)31(36)34(22)29(19)28/h5-14H,15-16H2,1-4H3,(H,33,35)
• InChIKey: PUUCHCMDWDMWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({16,17-dimethoxy-19-oxo-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-5-yl}oxy)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-({16,17-dimethoxy-19-oxo-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-5-yl}oxy)-N-[(3,4-dimethoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164273310
• PubChem CID: 16407442

CALCULATED PROPERTIES

• Acid pKa: 13.9181595
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.9347968
• LogD (pH = 7.4): 2.9378214
• Log P: 2.9378603
• Molar Refractivity: 149.6944 cm^3
• Polarizability: 61.325672 Å^3
• Polar Surface Area: 110.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds