(1S,9R)-11-(2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216918
• Molecular Formular: C32H28N2O5
• Molecular Mass: 520.57512
• Monoisotopic Mass: 520.19982201
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)c(c4c(c(co4)c4ccccc4)c5)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C32H28N2O5/c1-18-23-12-25-26(21-7-4-3-5-8-21)17-38-30(25)19(2)31(23)39-32(37)24(18)13-29(36)33-14-20-11-22(16-33)27-9-6-10-28(35)34(27)15-20/h3-10,12,17,20,22H,11,13-16H2,1-2H3
• InChIKey: WXJBIDZFZYUVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(2-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272828
• PubChem CID: 16407082

CALCULATED PROPERTIES

• Acid pKa: 14.728585
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4758358
• LogD (pH = 7.4): 3.475836
• Log P: 3.475836
• Molar Refractivity: 149.3231 cm^3
• Polarizability: 58.329506 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds