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-(dimethylamino)ethyl]acetamide

• ChemBase ID: 219514
• Molecular Formular: C23H30N2O5
• Molecular Mass: 414.4947
• Monoisotopic Mass: 414.21547207
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCN(C)C)OC(CC1)(C)C
• Canonical SMILES: CN(CCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C23H30N2O5/c1-23(2)9-8-16-17(30-23)12-18(28-13-19(26)24-10-11-25(3)4)20-14-6-5-7-15(14)22(27)29-21(16)20/h12H,5-11,13H2,1-4H3,(H,24,26)
• InChIKey: FEKWCJKHRHEESZ-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-(dimethylamino)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-(dimethylamino)ethyl]acetamide

Database IDs

• PubChem SID: 164275424
• PubChem CID: 16409417

CALCULATED PROPERTIES

• Acid pKa: 14.858275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.64932823
• LogD (pH = 7.4): 1.0991744
• Log P: 2.238775
• Molar Refractivity: 113.7031 cm^3
• Polarizability: 44.05052 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds