9-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy}-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 218645
• Molecular Formular: C25H32N2O6
• Molecular Mass: 456.53138
• Monoisotopic Mass: 456.22603675
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N2CCN(CC2)CCO)OC(CC1)(C)C
• Canonical SMILES: OCCN1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C25H32N2O6/c1-25(2)7-6-18-19(33-25)14-20(22-16-4-3-5-17(16)24(30)32-23(18)22)31-15-21(29)27-10-8-26(9-11-27)12-13-28/h14,28H,3-13,15H2,1-2H3
• InChIKey: VUPLHOYYWADMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy}-5,5-dimethyl-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: 9-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy}-5,5-dimethyl-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: 164274555
• PubChem CID: 16408598

CALCULATED PROPERTIES

• Acid pKa: 15.548777
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3432576
• LogD (pH = 7.4): 1.5157588
• Log P: 1.6008242
• Molar Refractivity: 122.9231 cm^3
• Polarizability: 47.645763 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds