N-(4-acetamidophenyl)-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

• ChemBase ID: 213774
• Molecular Formular: C26H24N2O5
• Molecular Mass: 444.47916
• Monoisotopic Mass: 444.16852188
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C26H24N2O5/c1-14-19-11-21-18-5-3-4-6-22(18)32-24(21)13-23(19)33-26(31)20(14)12-25(30)28-17-9-7-16(8-10-17)27-15(2)29/h7-11,13H,3-6,12H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: SZJAASFWELQQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetamidophenyl)-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide
• IUPAC Traditional name: N-(4-acetamidophenyl)-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

Database IDs

• PubChem SID: 164269684
• PubChem CID: 4868914

CALCULATED PROPERTIES

• Acid pKa: 10.945345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6501136
• LogD (pH = 7.4): 3.6499915
• Log P: 3.6501153
• Molar Refractivity: 125.9492 cm^3
• Polarizability: 47.747665 Å^3
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds