(8E)-8-(hydroxyimino)-4,4,10-trimethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraen-6-one

• ChemBase ID: 182656
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C12=C(N3C(C/C/1=N\O)(c1c(CC3)cccc1)C)CC(CC2=O)(C)C
• Canonical SMILES: O/N=C/1\CC2(C)N(C3=C1C(=O)CC(C3)(C)C)CCc1c2cccc1
• InChI: InChI=1S/C20H24N2O2/c1-19(2)11-16-18(17(23)12-19)15(21-24)10-20(3)14-7-5-4-6-13(14)8-9-22(16)20/h4-7,24H,8-12H2,1-3H3/b21-15+
• InChIKey: YUZYZFWYCPCXSX-RCCKNPSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8E)-8-(hydroxyimino)-4,4,10-trimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-6-one
• IUPAC Traditional name: (8E)-8-(hydroxyimino)-4,4,10-trimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-6-one

Database IDs

• PubChem SID: 164238566
• PubChem CID: 5957502

CALCULATED PROPERTIES

• Acid pKa: 10.990784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6123674
• LogD (pH = 7.4): 3.3671637
• Log P: 3.3941727
• Molar Refractivity: 95.9555 cm^3
• Polarizability: 36.226994 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds