(8E,9R,10R)-8-(hydroxyimino)-13,14-dimethoxy-9-methyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one hydrochloride

• ChemBase ID: 184002
• Molecular Formular: C20H25ClN2O4
• Molecular Mass: 392.8765
• Monoisotopic Mass: 392.15028497
• SMILES: N12C3=C(/C(=N/O)/[C@@H]([C@@H]1c1c(cc(c(c1)OC)OC)CC2)C)C(=O)CCC3.Cl
• Canonical SMILES: O/N=C\1/C2=C(CCCC2=O)N2[C@H]([C@H]1C)c1cc(OC)c(cc1CC2)OC.Cl
• InChI: InChI=1S/C20H24N2O4.ClH/c1-11-19(21-24)18-14(5-4-6-15(18)23)22-8-7-12-9-16(25-2)17(26-3)10-13(12)20(11)22;/h9-11,20,24H,4-8H2,1-3H3;1H/b21-19+;/t11-,20+;/m0./s1
• InChIKey: VWINUVKBBOJSBG-QGJBJQIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8E,9R,10R)-8-(hydroxyimino)-13,14-dimethoxy-9-methyl-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,9R,10R)-8-(hydroxyimino)-13,14-dimethoxy-9-methyl-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: 164239912
• PubChem CID: 52993346

CALCULATED PROPERTIES

• Acid pKa: 10.519743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6286461
• LogD (pH = 7.4): 2.7520003
• Log P: 2.7541735
• Molar Refractivity: 99.7945 cm^3
• Polarizability: 37.59762 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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