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-[(2,4-dimethoxyphenyl)methyl]acetamide

• ChemBase ID: 216984
• Molecular Formular: C31H27N3O7
• Molecular Mass: 553.56198
• Monoisotopic Mass: 553.18490022
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1c(cc(cc1)OC)OC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C31H27N3O7/c1-37-18-6-5-17(25(14-18)39-3)15-33-26(35)16-41-19-7-9-23-22(13-19)20-11-12-32-28-21-8-10-24(38-2)30(40-4)27(21)31(36)34(23)29(20)28/h5-14H,15-16H2,1-4H3,(H,33,35)
• InChIKey: SHCVLDYMGXJNES-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-[(2,4-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-[(2,4-dimethoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164272894
• PubChem CID: 16407132

CALCULATED PROPERTIES

• Acid pKa: 13.7534
• 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: 61.324352 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