N-[(2-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: 213856
• 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)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C26H25NO5/c1-15-18-11-20-17-8-4-6-10-22(17)31-24(20)13-23(18)32-26(29)19(15)12-25(28)27-14-16-7-3-5-9-21(16)30-2/h3,5,7,9,11,13H,4,6,8,10,12,14H2,1-2H3,(H,27,28)
• InChIKey: WZAYWEYCLUAWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-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-[(2-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: 164269766
• PubChem CID: 4869037

CALCULATED PROPERTIES

• Acid pKa: 14.545862
• 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: 47.23502 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