(1S,9R)-11-(2-{5-methyl-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: 216470
• Molecular Formular: C31H26N2O5
• Molecular Mass: 506.54854
• Monoisotopic Mass: 506.18417194
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)cc4c(c(co4)c4ccccc4)c5)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(c2)occ1c1ccccc1
• InChI: InChI=1S/C31H26N2O5/c1-18-22-11-24-25(20-6-3-2-4-7-20)17-37-27(24)13-28(22)38-31(36)23(18)12-30(35)32-14-19-10-21(16-32)26-8-5-9-29(34)33(26)15-19/h2-9,11,13,17,19,21H,10,12,14-16H2,1H3
• InChIKey: LKEJRRSJNAILAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{5-methyl-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-methyl-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: 164272380
• PubChem CID: 16406794

CALCULATED PROPERTIES

• Acid pKa: 14.730106
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9624143
• LogD (pH = 7.4): 2.9624147
• Log P: 2.9624147
• Molar Refractivity: 144.2819 cm^3
• Polarizability: 56.563396 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