(10R)-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: 185122
• Molecular Formular: C17H13NO5
• Molecular Mass: 311.28882
• Monoisotopic Mass: 311.07937252
• SMILES: N12C(=O)c3c([C@H]1OC(=O)c1c2cccc1)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1[C@@H]2OC(=O)c2c1cccc2
• InChI: InChI=1S/C17H13NO5/c1-21-12-8-7-10-13(14(12)22-2)15(19)18-11-6-4-3-5-9(11)17(20)23-16(10)18/h3-8,16H,1-2H3/t16-/m1/s1
• InChIKey: RROCIQVJGOEFSU-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R)-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: (10R)-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: 164241032
• PubChem CID: 928871

CALCULATED PROPERTIES

• Acid pKa: 14.98392
• H Acceptors: 4
• 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: 30.972612 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds