N-(3-acetylphenyl)-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: 214299
• Molecular Formular: C26H23NO5
• Molecular Mass: 429.46452
• Monoisotopic Mass: 429.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C26H23NO5/c1-14-19-11-21-18-8-3-4-9-22(18)31-24(21)13-23(19)32-26(30)20(14)12-25(29)27-17-7-5-6-16(10-17)15(2)28/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3,(H,27,29)
• InChIKey: YBOCCVGDCKONAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-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-(3-acetylphenyl)-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: 164270209
• PubChem CID: 4869798

CALCULATED PROPERTIES

• Acid pKa: 10.941809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9700508
• LogD (pH = 7.4): 3.9699278
• Log P: 3.9700522
• Molar Refractivity: 121.489 cm^3
• Polarizability: 46.601303 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds