5-methoxy-3-(4-methoxyphenyl)-10-{11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-10-yl}-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 227976
• Molecular Formular: C31H23NO7
• Molecular Mass: 521.51682
• Monoisotopic Mass: 521.14745208
• SMILES: n12c(=O)c(C3c4c5c(c(=O)c(co5)c5ccc(cc5)OC)c(cc4OC(=O)C3)OC)cc3c1c(CC2)ccc3
• Canonical SMILES: COc1cc2OC(=O)CC(c2c2c1c(=O)c(co2)c1ccc(cc1)OC)c1cc2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C31H23NO7/c1-36-19-8-6-16(7-9-19)22-15-38-30-26-20(13-25(33)39-24(26)14-23(37-2)27(30)29(22)34)21-12-18-5-3-4-17-10-11-32(28(17)18)31(21)35/h3-9,12,14-15,20H,10-11,13H2,1-2H3
• InChIKey: KDEUIERGWNGXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-(4-methoxyphenyl)-10-{11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC Traditional name: 5-methoxy-3-(4-methoxyphenyl)-10-{11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}-9H,10H-pyrano[2,3-h]chromene-4,8-dione

Database IDs

• PubChem SID: 164283886
• PubChem CID: 71755095

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.765952
• LogD (pH = 7.4): 3.7659528
• Log P: 3.7659528
• Molar Refractivity: 142.6701 cm^3
• Polarizability: 54.225193 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds