N-(3-acetylphenyl)-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: 216923
• Molecular Formular: C30H23N3O6
• Molecular Mass: 521.52012
• Monoisotopic Mass: 521.15868547
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1cc(C(=O)C)ccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C30H23N3O6/c1-16(34)17-5-4-6-18(13-17)32-25(35)15-39-19-7-9-23-22(14-19)20-11-12-31-27-21-8-10-24(37-2)29(38-3)26(21)30(36)33(23)28(20)27/h4-14H,15H2,1-3H3,(H,32,35)
• InChIKey: YPGXXQIIPDWIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-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-(3-acetylphenyl)-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: 164272833
• PubChem CID: 16407087

CALCULATED PROPERTIES

• Acid pKa: 12.462012
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.1008823
• LogD (pH = 7.4): 3.1039033
• Log P: 3.1039455
• Molar Refractivity: 144.1166 cm^3
• Polarizability: 58.18191 Å^3
• Polar Surface Area: 108.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds