N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamide

• ChemBase ID: 214700
• Molecular Formular: C27H27NO7
• Molecular Mass: 477.50578
• Monoisotopic Mass: 477.17875221
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCc2cc3c(OCO3)cc2)OC(CC1)(C)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C27H27NO7/c1-27(2)9-8-18-20(35-27)11-22(24-16-4-3-5-17(16)26(30)34-25(18)24)31-13-23(29)28-12-15-6-7-19-21(10-15)33-14-32-19/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3,(H,28,29)
• InChIKey: BFABJZKERBHUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamide

Database IDs

• PubChem SID: 164270610
• PubChem CID: 4968079

CALCULATED PROPERTIES

• Acid pKa: 13.661086
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5678372
• LogD (pH = 7.4): 3.567837
• Log P: 3.5678372
• Molar Refractivity: 126.0635 cm^3
• Polarizability: 49.07949 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds