1-[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)acetyl]piperidine-4-carboxamide

• ChemBase ID: 216338
• Molecular Formular: C25H30N2O6
• Molecular Mass: 454.5155
• Monoisotopic Mass: 454.21038669
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N2CCC(C(=O)N)CC2)OC(CC1)(C)C
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C25H30N2O6/c1-25(2)9-6-17-18(33-25)12-19(21-15-4-3-5-16(15)24(30)32-22(17)21)31-13-20(28)27-10-7-14(8-11-27)23(26)29/h12,14H,3-11,13H2,1-2H3,(H2,26,29)
• InChIKey: AHVPNHVSYCOCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[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)acetyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[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)acetyl]piperidine-4-carboxamide

Database IDs

• PubChem SID: 164272248
• PubChem CID: 16406719

CALCULATED PROPERTIES

• Acid pKa: 15.627179
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7099743
• LogD (pH = 7.4): 1.7099746
• Log P: 1.7099746
• Molar Refractivity: 120.7848 cm^3
• Polarizability: 46.724495 Å^3
• Polar Surface Area: 108.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds