2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-(pyridin-3-yl)acetamide

• ChemBase ID: 216945
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)Nc2cnccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1cccnc1)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C25H26N2O5/c1-25(2)10-9-18-19(32-25)12-20(30-14-21(28)27-15-6-5-11-26-13-15)22-16-7-3-4-8-17(16)24(29)31-23(18)22/h5-6,11-13H,3-4,7-10,14H2,1-2H3,(H,27,28)
• InChIKey: LPRHEUNDBKLJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-(pyridin-3-yl)acetamide

Database IDs

• PubChem SID: 164272855
• PubChem CID: 16407104

CALCULATED PROPERTIES

• Acid pKa: 11.7638
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4365804
• LogD (pH = 7.4): 3.4642103
• Log P: 3.4645953
• Molar Refractivity: 119.6865 cm^3
• Polarizability: 45.683716 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