N-(2,4-dimethoxyphenyl)-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: 213830
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C26H25NO6/c1-14-17-11-19-16-6-4-5-7-21(16)32-23(19)13-22(17)33-26(29)18(14)12-25(28)27-20-9-8-15(30-2)10-24(20)31-3/h8-11,13H,4-7,12H2,1-3H3,(H,27,28)
• InChIKey: MQFNDASZSBDESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-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: 164269740
• PubChem CID: 4868993

CALCULATED PROPERTIES

• Acid pKa: 10.899198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0970607
• LogD (pH = 7.4): 4.096925
• Log P: 4.097062
• Molar Refractivity: 124.0126 cm^3
• Polarizability: 47.90693 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds