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)propanoic acid

• ChemBase ID: 217229
• Molecular Formular: C23H18N2O6
• Molecular Mass: 418.39882
• Monoisotopic Mass: 418.11648631
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)O)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)O)C
• InChI: InChI=1S/C23H18N2O6/c1-11(23(27)28)31-12-4-6-16-15(10-12)13-8-9-24-19-14-5-7-17(29-2)21(30-3)18(14)22(26)25(16)20(13)19/h4-11H,1-3H3,(H,27,28)
• InChIKey: WYUCRCPROVFQMJ-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)propanoic acid
• 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)propanoic acid

Database IDs

• PubChem SID: 164273139
• PubChem CID: 16407325

CALCULATED PROPERTIES

• Acid pKa: 3.9106565
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8218762
• LogD (pH = 7.4): -0.6468678
• Log P: 2.0771613
• Molar Refractivity: 109.9304 cm^3
• Polarizability: 45.99545 Å^3
• Polar Surface Area: 99.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds