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-(pyridin-4-ylformamido)ethyl]acetamide

• ChemBase ID: 219222
• Molecular Formular: C27H29N3O6
• Molecular Mass: 491.53566
• Monoisotopic Mass: 491.20563566
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCNC(=O)c2ccncc2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C27H29N3O6/c1-27(2)9-6-19-20(36-27)14-21(23-17-4-3-5-18(17)26(33)35-24(19)23)34-15-22(31)29-12-13-30-25(32)16-7-10-28-11-8-16/h7-8,10-11,14H,3-6,9,12-13,15H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: SZMWVOKASUKMFC-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-(pyridin-4-ylformamido)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-(pyridin-4-ylformamido)ethyl]acetamide

Database IDs

• PubChem SID: 164275132
• PubChem CID: 16409136

CALCULATED PROPERTIES

• Acid pKa: 13.997773
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8753445
• LogD (pH = 7.4): 1.8784554
• Log P: 1.8784953
• Molar Refractivity: 131.5912 cm^3
• Polarizability: 50.405067 Å^3
• Polar Surface Area: 115.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds