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)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

• ChemBase ID: 219394
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCc2ccc(cc2)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCCc1ccc(cc1)O
• InChI: InChI=1S/C27H29NO6/c1-27(2)12-10-20-21(34-27)14-22(24-18-4-3-5-19(18)26(31)33-25(20)24)32-15-23(30)28-13-11-16-6-8-17(29)9-7-16/h6-9,14,29H,3-5,10-13,15H2,1-2H3,(H,28,30)
• InChIKey: NGHPPIMGAGTZDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 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)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164275304
• PubChem CID: 16409296

CALCULATED PROPERTIES

• Acid pKa: 9.504585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9296567
• LogD (pH = 7.4): 3.9263191
• Log P: 3.9296997
• Molar Refractivity: 127.0325 cm^3
• Polarizability: 49.035896 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds