N-(2H-1,3-benzodioxol-5-ylmethyl)-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: 216874
• Molecular Formular: C30H23N3O7
• Molecular Mass: 537.51952
• Monoisotopic Mass: 537.15360009
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1cc2c(OCO2)cc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H23N3O7/c1-36-23-8-5-19-26(29(23)37-2)30(35)33-21-6-4-17(12-20(21)18-9-10-31-27(19)28(18)33)38-14-25(34)32-13-16-3-7-22-24(11-16)40-15-39-22/h3-12H,13-15H2,1-2H3,(H,32,34)
• InChIKey: DQPIEIJWPZJWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-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: 164272784
• PubChem CID: 16407050

CALCULATED PROPERTIES

• Acid pKa: 13.781281
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.8733728
• LogD (pH = 7.4): 2.8763974
• Log P: 2.8764362
• Molar Refractivity: 142.5349 cm^3
• Polarizability: 58.747505 Å^3
• Polar Surface Area: 110.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds