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-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 217388
• Molecular Formular: C31H27N3O6
• Molecular Mass: 537.56258
• Monoisotopic Mass: 537.1899856
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCc1ccc(cc1)OC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C31H27N3O6/c1-37-19-6-4-18(5-7-19)12-14-32-26(35)17-40-20-8-10-24-23(16-20)21-13-15-33-28-22-9-11-25(38-2)30(39-3)27(22)31(36)34(24)29(21)28/h4-11,13,15-16H,12,14,17H2,1-3H3,(H,32,35)
• InChIKey: ZOOGFLVUYMWNIP-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-methoxyphenyl)ethyl]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-methoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164273298
• PubChem CID: 16407435

CALCULATED PROPERTIES

• Acid pKa: 14.94734
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.3811293
• LogD (pH = 7.4): 3.384154
• Log P: 3.3841927
• Molar Refractivity: 147.9862 cm^3
• Polarizability: 60.666275 Å^3
• Polar Surface Area: 100.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds