N-(2H-1,3-benzodioxol-5-yl)-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: 217195
• Molecular Formular: C25H21NO6
• Molecular Mass: 431.43734
• Monoisotopic Mass: 431.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H21NO6/c1-13-16-9-18-15-4-2-3-5-19(15)31-22(18)11-21(16)32-25(28)17(13)10-24(27)26-14-6-7-20-23(8-14)30-12-29-20/h6-9,11H,2-5,10,12H2,1H3,(H,26,27)
• InChIKey: KOJMKRVLGWXRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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: 164273105
• PubChem CID: 4967943

CALCULATED PROPERTIES

• Acid pKa: 10.942937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.035637
• LogD (pH = 7.4): 4.035514
• Log P: 4.0356383
• Molar Refractivity: 116.8531 cm^3
• Polarizability: 45.339947 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds