(8E)-8-(hydroxyimino)-13,14-dimethoxy-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one hydrochloride

• ChemBase ID: 183943
• Molecular Formular: C19H23ClN2O4
• Molecular Mass: 378.84992
• Monoisotopic Mass: 378.13463491
• SMILES: N12C3=C(/C(=N/O)/CC1c1c(cc(c(c1)OC)OC)CC2)C(=O)CCC3.Cl
• Canonical SMILES: O/N=C/1\CC2N(C3=C1C(=O)CCC3)CCc1c2cc(OC)c(c1)OC.Cl
• InChI: InChI=1S/C19H22N2O4.ClH/c1-24-17-8-11-6-7-21-14-4-3-5-16(22)19(14)13(20-23)10-15(21)12(11)9-18(17)25-2;/h8-9,15,23H,3-7,10H2,1-2H3;1H/b20-13+
• InChIKey: RBMXVMLBJKYOEE-UNUAAEKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8E)-8-(hydroxyimino)-13,14-dimethoxy-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)-8-(hydroxyimino)-13,14-dimethoxy-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: 164239853
• PubChem CID: 52993342

CALCULATED PROPERTIES

• Acid pKa: 10.514536
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1446648
• LogD (pH = 7.4): 2.2099426
• Log P: 2.2111871
• Molar Refractivity: 95.22 cm^3
• Polarizability: 35.76123 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: 2 Isomers
• Classification: Rare Derivatives of Natural Compounds