N-[(4-methoxyphenyl)methyl]-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: 214633
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C26H25NO5/c1-15-19-11-21-18-5-3-4-6-22(18)31-24(21)13-23(19)32-26(29)20(15)12-25(28)27-14-16-7-9-17(30-2)10-8-16/h7-11,13H,3-6,12,14H2,1-2H3,(H,27,28)
• InChIKey: UHNRCKUNXPNJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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: 164270543
• PubChem CID: 4967976

CALCULATED PROPERTIES

• Acid pKa: 14.547516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9616382
• LogD (pH = 7.4): 3.9616382
• Log P: 3.9616382
• Molar Refractivity: 120.6036 cm^3
• Polarizability: 47.234776 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds