5-hydroxy-14,15-dimethoxy-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-8,17-dione

• ChemBase ID: 220985
• Molecular Formular: C17H13NO6
• Molecular Mass: 327.28822
• Monoisotopic Mass: 327.07428714
• SMILES: N12C(=O)c3c(C1OC(=O)c1c2ccc(c1)O)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2OC(=O)c2c1ccc(c2)O
• InChI: InChI=1S/C17H13NO6/c1-22-12-6-4-9-13(14(12)23-2)15(20)18-11-5-3-8(19)7-10(11)17(21)24-16(9)18/h3-7,16,19H,1-2H3
• InChIKey: INISISOMHPJMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-14,15-dimethoxy-9-oxa-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-8,17-dione
• IUPAC Traditional name: 5-hydroxy-14,15-dimethoxy-9-oxa-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-8,17-dione

Database IDs

• PubChem SID: 164276895
• PubChem CID: 42648712

CALCULATED PROPERTIES

• Acid pKa: 8.533398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.018947
• LogD (pH = 7.4): 1.9887391
• Log P: 2.0193462
• Molar Refractivity: 82.9632 cm^3
• Polarizability: 31.620049 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds