(8Z)-9-ethyl-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 hydrochloride

• ChemBase ID: 203756
• Molecular Formular: C23H31ClN2O4
• Molecular Mass: 434.95624
• Monoisotopic Mass: 434.19723516
• SMILES: C12=C(N3C(C(/C/1=N/O)CC)c1c(cc(c(c1)OC)OC)CC3)CC(CC2=O)(C)C.Cl
• Canonical SMILES: CCC1/C(=N/O)/C2=C(N3C1c1cc(OC)c(cc1CC3)OC)CC(CC2=O)(C)C.Cl
• InChI: InChI=1S/C23H30N2O4.ClH/c1-6-14-21(24-27)20-16(11-23(2,3)12-17(20)26)25-8-7-13-9-18(28-4)19(29-5)10-15(13)22(14)25;/h9-10,14,22,27H,6-8,11-12H2,1-5H3;1H/b24-21-
• InChIKey: UJQIBRHLOJQUPE-KKPJOBIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8Z)-9-ethyl-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 hydrochloride
• IUPAC Traditional name: (8Z)-9-ethyl-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 hydrochloride

Database IDs

• PubChem SID: 164259666
• PubChem CID: 52993948

CALCULATED PROPERTIES

• Acid pKa: 10.633827
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4082851
• LogD (pH = 7.4): 3.7779963
• Log P: 3.7858083
• Molar Refractivity: 113.4192 cm^3
• Polarizability: 43.111645 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds