2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-(pyridin-3-yl)acetamide

• ChemBase ID: 217171
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)Nc2cnccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1cccnc1)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H24N2O5/c1-24(2)9-8-17-18(31-24)11-19(29-13-20(27)26-14-5-4-10-25-12-14)21-15-6-3-7-16(15)23(28)30-22(17)21/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,26,27)
• InChIKey: IHLUWTFZPGKFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-(pyridin-3-yl)acetamide

Database IDs

• PubChem SID: 164273081
• PubChem CID: 8016567

CALCULATED PROPERTIES

• Acid pKa: 11.7638
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9920118
• LogD (pH = 7.4): 3.0196416
• Log P: 3.0200267
• Molar Refractivity: 115.0855 cm^3
• Polarizability: 43.846725 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds