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

• ChemBase ID: 186172
• Molecular Formular: C19H23ClN2O3
• Molecular Mass: 362.85052
• Monoisotopic Mass: 362.13972029
• SMILES: N12C3=C(/C(=N/O)/[C@@H](C1c1c(CC2)cc(cc1)OC)C)C(=O)CCC3.Cl
• Canonical SMILES: O/N=C\1/C2=C(CCCC2=O)N2C([C@H]1C)c1ccc(cc1CC2)OC.Cl
• InChI: InChI=1S/C19H22N2O3.ClH/c1-11-18(20-23)17-15(4-3-5-16(17)22)21-9-8-12-10-13(24-2)6-7-14(12)19(11)21;/h6-7,10-11,19,23H,3-5,8-9H2,1-2H3;1H/b20-18+;/t11-,19?;/m0./s1
• InChIKey: NULQPCNPBKXAKV-XIWPBAHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8E,9R)-8-(hydroxyimino)-14-methoxy-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)-8-(hydroxyimino)-14-methoxy-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: 164242082
• PubChem CID: 52993452

CALCULATED PROPERTIES

• Acid pKa: 10.637915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6437144
• LogD (pH = 7.4): 2.9069154
• Log P: 2.9118447
• Molar Refractivity: 93.3313 cm^3
• Polarizability: 35.06647 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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