4-[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)acetyl]piperazin-2-one

• ChemBase ID: 219710
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)N2CC(=O)NCC2)OC(CC1)(C)C
• Canonical SMILES: O=C1NCCN(C1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C24H28N2O6/c1-24(2)8-7-16-17(32-24)11-18(30-13-20(28)26-10-9-25-19(27)12-26)21-14-5-3-4-6-15(14)23(29)31-22(16)21/h11H,3-10,12-13H2,1-2H3,(H,25,27)
• InChIKey: ANDIZMWDTUJBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[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)acetyl]piperazin-2-one
• IUPAC Traditional name: 4-[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)acetyl]piperazin-2-one

Database IDs

• PubChem SID: 164275620
• PubChem CID: 16409602

CALCULATED PROPERTIES

• Acid pKa: 13.157606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6115671
• LogD (pH = 7.4): 1.6115664
• Log P: 1.6115671
• Molar Refractivity: 116.0162 cm^3
• Polarizability: 44.891426 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds