(8E,10S)-8-(hydroxyimino)-13,14-dimethoxy-4,4-dimethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraen-6-one

• ChemBase ID: 186196
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: C12=C(N3[C@H](c4c(cc(c(c4)OC)OC)CC3)C/C/1=N\O)CC(CC2=O)(C)C
• Canonical SMILES: O/N=C/1\C[C@@H]2N(C3=C1C(=O)CC(C3)(C)C)CCc1c2cc(OC)c(c1)OC
• InChI: InChI=1S/C21H26N2O4/c1-21(2)10-16-20(17(24)11-21)14(22-25)9-15-13-8-19(27-4)18(26-3)7-12(13)5-6-23(15)16/h7-8,15,25H,5-6,9-11H2,1-4H3/b22-14+/t15-/m0/s1
• InChIKey: QPTNZZKQMQPSHW-WXUSHSQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8E,10S)-8-(hydroxyimino)-13,14-dimethoxy-4,4-dimethyl-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,10S)-8-(hydroxyimino)-13,14-dimethoxy-4,4-dimethyl-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: 164242106
• PubChem CID: 9691851

CALCULATED PROPERTIES

• Acid pKa: 10.606155
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6443758
• LogD (pH = 7.4): 2.795649
• Log P: 2.7982533
• Molar Refractivity: 104.2437 cm^3
• Polarizability: 39.434933 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds