3,4,5,14,15-pentamethoxy-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: 190512
• Molecular Formular: C20H19NO8
• Molecular Mass: 401.36676
• Monoisotopic Mass: 401.11106657
• SMILES: N12C(=O)c3c(C1OC(=O)c1c2c(c(c(c1)OC)OC)OC)ccc(c3OC)OC
• Canonical SMILES: COc1cc2C(=O)OC3N(c2c(c1OC)OC)C(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C20H19NO8/c1-24-11-7-6-9-13(15(11)26-3)18(22)21-14-10(20(23)29-19(9)21)8-12(25-2)16(27-4)17(14)28-5/h6-8,19H,1-5H3
• InChIKey: PJVFLFCIOGVIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5,14,15-pentamethoxy-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: 3,4,5,14,15-pentamethoxy-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: 164246422
• PubChem CID: 3278885

CALCULATED PROPERTIES

• Acid pKa: 14.943729
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.8498977
• LogD (pH = 7.4): 1.8498977
• Log P: 1.8498977
• Molar Refractivity: 100.3719 cm^3
• Polarizability: 38.621395 Å^3
• Polar Surface Area: 92.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds