5,5-dimethyl-9-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 213822
• Molecular Formular: C29H32N2O5
• Molecular Mass: 488.57478
• Monoisotopic Mass: 488.23112213
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N2CCN(CC2)c2ccccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C29H32N2O5/c1-29(2)12-11-22-23(36-29)17-24(26-20-9-6-10-21(20)28(33)35-27(22)26)34-18-25(32)31-15-13-30(14-16-31)19-7-4-3-5-8-19/h3-5,7-8,17H,6,9-16,18H2,1-2H3
• InChIKey: FWKYBMKXUJCXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-9-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC Traditional name: 5,5-dimethyl-9-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164269732
• PubChem CID: 4868976

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.561672
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1784015
• LogD (pH = 7.4): 4.182
• Log P: 4.1820464
• Molar Refractivity: 137.1293 cm^3
• Polarizability: 52.51928 Å^3
• Polar Surface Area: 68.31 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds