14,15-dimethoxy-9-oxa-1-azatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene-2,17-dione

• ChemBase ID: 185715
• Molecular Formular: C17H13NO5
• Molecular Mass: 311.28882
• Monoisotopic Mass: 311.07937252
• SMILES: N12C(=O)c3c(C1Oc1c(C2=O)cccc1)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2Oc2c(C1=O)cccc2
• InChI: InChI=1S/C17H13NO5/c1-21-12-8-7-10-13(14(12)22-2)16(20)18-15(19)9-5-3-4-6-11(9)23-17(10)18/h3-8,17H,1-2H3
• InChIKey: VWQMRWRRICVJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14,15-dimethoxy-9-oxa-1-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-3(8),4,6,11,13,15-hexaene-2,17-dione
• IUPAC Traditional name: 14,15-dimethoxy-9-oxa-1-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-3(8),4,6,11,13,15-hexaene-2,17-dione

Database IDs

• PubChem SID: 164241625
• PubChem CID: 3756550

CALCULATED PROPERTIES

• Acid pKa: 14.56931
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3229115
• LogD (pH = 7.4): 2.3229115
• Log P: 2.3229115
• Molar Refractivity: 80.9823 cm^3
• Polarizability: 30.600613 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: mezoDiastereomers
• Classification: Derivatives & analogs of Natural Compounds