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-phenylethyl)acetamide

• ChemBase ID: 217533
• Molecular Formular: C30H25N3O5
• Molecular Mass: 507.5366
• Monoisotopic Mass: 507.17942092
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCc1ccccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C30H25N3O5/c1-36-24-11-9-21-26(29(24)37-2)30(35)33-23-10-8-19(16-22(23)20-13-15-32-27(21)28(20)33)38-17-25(34)31-14-12-18-6-4-3-5-7-18/h3-11,13,15-16H,12,14,17H2,1-2H3,(H,31,34)
• InChIKey: VKLQFGUHNUMJTL-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-phenylethyl)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-phenylethyl)acetamide

Database IDs

• PubChem SID: 164273443
• PubChem CID: 16407541

CALCULATED PROPERTIES

• Acid pKa: 15.079161
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5388007
• LogD (pH = 7.4): 3.5418253
• Log P: 3.541864
• Molar Refractivity: 141.523 cm^3
• Polarizability: 58.170444 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds