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-2-yl)acetamide

• ChemBase ID: 217211
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)Nc2ncccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1ccccn1)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C25H26N2O5/c1-25(2)11-10-17-18(32-25)13-19(30-14-21(28)27-20-9-5-6-12-26-20)22-15-7-3-4-8-16(15)24(29)31-23(17)22/h5-6,9,12-13H,3-4,7-8,10-11,14H2,1-2H3,(H,26,27,28)
• InChIKey: VGHWPNCGAOVZCT-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-2-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-2-yl)acetamide

Database IDs

• PubChem SID: 164273121
• PubChem CID: 16407311

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.58042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0460377
• LogD (pH = 7.4): 4.0588584
• Log P: 4.059053
• Molar Refractivity: 120.0 cm^3
• Polarizability: 45.686344 Å^3
• Polar Surface Area: 86.75 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds