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-[4-(2-hydroxyethyl)phenyl]acetamide

• ChemBase ID: 213826
• Molecular Formular: C28H31NO6
• Molecular Mass: 477.54884
• Monoisotopic Mass: 477.21513772
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)Nc2ccc(cc2)CCO)OC(CC1)(C)C
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C28H31NO6/c1-28(2)13-11-21-22(35-28)15-23(25-19-5-3-4-6-20(19)27(32)34-26(21)25)33-16-24(31)29-18-9-7-17(8-10-18)12-14-30/h7-10,15,30H,3-6,11-14,16H2,1-2H3,(H,29,31)
• InChIKey: IQNZKCONIWMPTK-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-[4-(2-hydroxyethyl)phenyl]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-[4-(2-hydroxyethyl)phenyl]acetamide

Database IDs

• PubChem SID: 164269736
• PubChem CID: 4868987

CALCULATED PROPERTIES

• Acid pKa: 12.636533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.203579
• LogD (pH = 7.4): 4.2035766
• Log P: 4.203579
• Molar Refractivity: 133.4143 cm^3
• Polarizability: 50.800133 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds