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)acetic acid

• ChemBase ID: 217347
• Molecular Formular: C22H16N2O6
• Molecular Mass: 404.37224
• Monoisotopic Mass: 404.10083624
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)O)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)O
• InChI: InChI=1S/C22H16N2O6/c1-28-16-6-4-13-18(21(16)29-2)22(27)24-15-5-3-11(30-10-17(25)26)9-14(15)12-7-8-23-19(13)20(12)24/h3-9H,10H2,1-2H3,(H,25,26)
• InChIKey: XXGXSJUCTJLZFO-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)acetic acid
• IUPAC Traditional name: ({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)acetic acid

Database IDs

• PubChem SID: 164273257
• PubChem CID: 8016719

CALCULATED PROPERTIES

• Acid pKa: 3.8117218
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.23108858
• LogD (pH = 7.4): -1.2246562
• Log P: 1.5342313
• Molar Refractivity: 105.4365 cm^3
• Polarizability: 44.152233 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