(8E)-9-ethyl-8-(hydroxyimino)-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one hydrochloride

• ChemBase ID: 182860
• Molecular Formular: C19H23ClN2O2
• Molecular Mass: 346.85112
• Monoisotopic Mass: 346.14480567
• SMILES: N12C3=C(/C(=N/O)/C(C1c1c(CC2)cccc1)CC)C(=O)CCC3.Cl
• Canonical SMILES: CCC1/C(=N\O)/C2=C(N3C1c1ccccc1CC3)CCCC2=O.Cl
• InChI: InChI=1S/C19H22N2O2.ClH/c1-2-13-18(20-23)17-15(8-5-9-16(17)22)21-11-10-12-6-3-4-7-14(12)19(13)21;/h3-4,6-7,13,19,23H,2,5,8-11H2,1H3;1H/b20-18+
• InChIKey: BOPWGWDJOHYNLT-KPJFUTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8E)-9-ethyl-8-(hydroxyimino)-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraen-6-one hydrochloride
• IUPAC Traditional name: (8E)-9-ethyl-8-(hydroxyimino)-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraen-6-one hydrochloride

Database IDs

• PubChem SID: 164238770
• PubChem CID: 52993277

CALCULATED PROPERTIES

• Acid pKa: 10.950244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8681166
• LogD (pH = 7.4): 3.4955404
• Log P: 3.5140846
• Molar Refractivity: 91.4691 cm^3
• Polarizability: 34.385246 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds