(1S,9S)-11-(2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 220392
• Molecular Formular: C29H26N2O6
• Molecular Mass: 498.52654
• Monoisotopic Mass: 498.17908656
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5c(c(=O)c(co5)c5ccc(cc5)OC)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C29H26N2O6/c1-35-21-7-5-19(6-8-21)24-16-37-26-12-22(9-10-23(26)29(24)34)36-17-28(33)30-13-18-11-20(15-30)25-3-2-4-27(32)31(25)14-18/h2-10,12,16,18,20H,11,13-15,17H2,1H3
• InChIKey: VHYAASJTONFPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-(2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-(2-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164276302
• PubChem CID: 17572206

CALCULATED PROPERTIES

• Acid pKa: 16.577679
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0536435
• LogD (pH = 7.4): 2.0536435
• Log P: 2.0536435
• Molar Refractivity: 138.6017 cm^3
• Polarizability: 52.166573 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds