N-(2H-1,3-benzodioxol-5-yl)-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)acetamide

• ChemBase ID: 216839
• Molecular Formular: C29H21N3O7
• Molecular Mass: 523.49294
• Monoisotopic Mass: 523.13795003
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1cc2c(OCO2)cc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H21N3O7/c1-35-22-8-5-18-25(28(22)36-2)29(34)32-20-6-4-16(12-19(20)17-9-10-30-26(18)27(17)32)37-13-24(33)31-15-3-7-21-23(11-15)39-14-38-21/h3-12H,13-14H2,1-2H3,(H,31,33)
• InChIKey: FDMRBOHSRGLVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-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)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-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)acetamide

Database IDs

• PubChem SID: 164272749
• PubChem CID: 16407028

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.1664684
• LogD (pH = 7.4): 3.16949
• Log P: 3.1695316
• Molar Refractivity: 139.4807 cm^3
• Polarizability: 56.895584 Å^3
• Polar Surface Area: 110.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 12.583848
• H Acceptors: 8
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds