(4S,8E)-8-(hydroxyimino)-4-methyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraen-6-one hydrochloride

• ChemBase ID: 182266
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: C12=C(N3C(C/C/1=N\O)c1c(CC3)cccc1)C[C@@H](CC2=O)C.Cl
• Canonical SMILES: O/N=C/1\CC2N(C3=C1C(=O)C[C@H](C3)C)CCc1c2cccc1.Cl
• InChI: InChI=1S/C18H20N2O2.ClH/c1-11-8-16-18(17(21)9-11)14(19-22)10-15-13-5-3-2-4-12(13)6-7-20(15)16;/h2-5,11,15,22H,6-10H2,1H3;1H/b19-14+;/t11-,15?;/m0./s1
• InChIKey: VESJEJSBEHVURK-JHYLSQQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,8E)-8-(hydroxyimino)-4-methyl-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: (4S,8E)-8-(hydroxyimino)-4-methyl-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: 164238176
• PubChem CID: 52993234

CALCULATED PROPERTIES

• Acid pKa: 10.966081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3786461
• LogD (pH = 7.4): 2.8040774
• Log P: 2.8135488
• Molar Refractivity: 86.8422 cm^3
• Polarizability: 32.543655 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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