(8E,9R,10R)-9-ethyl-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: 182581
• Molecular Formular: C21H27ClN2O4
• Molecular Mass: 406.90308
• Monoisotopic Mass: 406.16593503
• SMILES: N12C3=C(/C(=N/O)/[C@@H]([C@@H]1c1c(cc(c(c1)OC)OC)CC2)CC)C(=O)CCC3.Cl
• Canonical SMILES: CC[C@H]1/C(=N\O)/C2=C(N3[C@H]1c1cc(OC)c(cc1CC3)OC)CCCC2=O.Cl
• InChI: InChI=1S/C21H26N2O4.ClH/c1-4-13-20(22-25)19-15(6-5-7-16(19)24)23-9-8-12-10-17(26-2)18(27-3)11-14(12)21(13)23;/h10-11,13,21,25H,4-9H2,1-3H3;1H/b22-20+;/t13-,21+;/m0./s1
• InChIKey: AMOSYHFXGYSDTA-VLFMWSSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8E,9R,10R)-9-ethyl-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,9R,10R)-9-ethyl-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: 164238491
• PubChem CID: 52993258

CALCULATED PROPERTIES

• Acid pKa: 10.555119
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.013132
• LogD (pH = 7.4): 3.1955101
• Log P: 3.1987422
• Molar Refractivity: 104.3955 cm^3
• Polarizability: 39.434895 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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