(9S)-11-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 217839
• Molecular Formular: C28H24N2O6
• Molecular Mass: 484.49996
• Monoisotopic Mass: 484.1634365
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5c(c(=O)cc(o5)c5ccccc5)c(c4)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C28H24N2O6/c31-22-10-20(11-25-28(22)23(32)12-24(36-25)18-5-2-1-3-6-18)35-16-27(34)29-13-17-9-19(15-29)21-7-4-8-26(33)30(21)14-17/h1-8,10-12,17,19,31H,9,13-16H2
• InChIKey: OHIBGHJEBJGFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-11-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (9S)-11-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164273749
• PubChem CID: 16407830

CALCULATED PROPERTIES

• Acid pKa: 8.548712
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1871812
• LogD (pH = 7.4): 2.1580236
• Log P: 2.1875663
• Molar Refractivity: 135.3504 cm^3
• Polarizability: 50.26107 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds