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-(3,5-dimethoxyphenyl)acetamide

• ChemBase ID: 217007
• Molecular Formular: C30H25N3O7
• Molecular Mass: 539.5354
• Monoisotopic Mass: 539.16925016
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1cc(cc(c1)OC)OC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1cc(NC(=O)COc2ccc3c(c2)c2ccnc4c2n3c(=O)c2c4ccc(c2OC)OC)cc(c1)OC
• InChI: InChI=1S/C30H25N3O7/c1-36-18-11-16(12-19(13-18)37-2)32-25(34)15-40-17-5-7-23-22(14-17)20-9-10-31-27-21-6-8-24(38-3)29(39-4)26(21)30(35)33(23)28(20)27/h5-14H,15H2,1-4H3,(H,32,34)
• InChIKey: MCDGFSLZOLWLPX-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-(3,5-dimethoxyphenyl)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-(3,5-dimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164272917
• PubChem CID: 16407150

CALCULATED PROPERTIES

• Acid pKa: 12.237018
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.2278922
• LogD (pH = 7.4): 3.2309108
• Log P: 3.2309556
• Molar Refractivity: 146.6402 cm^3
• Polarizability: 59.472256 Å^3
• Polar Surface Area: 110.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds