2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase ID: 214489
• Molecular Formular: C26H31N3O5
• Molecular Mass: 465.54144
• Monoisotopic Mass: 465.22637111
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCCCn2cncc2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)NCCCn1ccnc1
• InChI: InChI=1S/C26H31N3O5/c1-26(2)9-8-19-20(34-26)14-21(23-17-6-3-4-7-18(17)25(31)33-24(19)23)32-15-22(30)28-10-5-12-29-13-11-27-16-29/h11,13-14,16H,3-10,12,15H2,1-2H3,(H,28,30)
• InChIKey: LDSLKDOOELJAMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-[3-(1H-imidazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-[3-(imidazol-1-yl)propyl]acetamide

Database IDs

• PubChem SID: 164270399
• PubChem CID: 4967682

CALCULATED PROPERTIES

• Acid pKa: 14.799127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0987496
• LogD (pH = 7.4): 2.5629206
• Log P: 2.6315858
• Molar Refractivity: 127.0909 cm^3
• Polarizability: 48.94068 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds