(1S,9R)-11-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216717
• Molecular Formular: C31H30N2O5
• Molecular Mass: 510.5803
• Monoisotopic Mass: 510.21547207
• SMILES: n12c([C@@H]3CN(C(=O)COc4c(c5oc(=O)c(c(c5cc4)C)Cc4ccccc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C31H30N2O5/c1-19-24-11-12-27(20(2)30(24)38-31(36)25(19)14-21-7-4-3-5-8-21)37-18-29(35)32-15-22-13-23(17-32)26-9-6-10-28(34)33(26)16-22/h3-12,22-23H,13-18H2,1-2H3
• InChIKey: CEERRAFFRSSLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272627
• PubChem CID: 16406947

CALCULATED PROPERTIES

• Acid pKa: 16.57722
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.443845
• LogD (pH = 7.4): 3.4438453
• Log P: 3.4438453
• Molar Refractivity: 146.3232 cm^3
• Polarizability: 55.106255 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds