(8E,10S)-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

• ChemBase编号: 186196
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C12=C(N3[C@H](c4c(cc(c(c4)OC)OC)CC3)C/C/1=N\O)CC(CC2=O)(C)C
• Canonical SMILES: O/N=C/1\C[C@@H]2N(C3=C1C(=O)CC(C3)(C)C)CCc1c2cc(OC)c(c1)OC
• InChI: InChI=1S/C21H26N2O4/c1-21(2)10-16-20(17(24)11-21)14(22-25)9-15-13-8-19(27-4)18(26-3)7-12(13)5-6-23(15)16/h7-8,15,25H,5-6,9-11H2,1-4H3/b22-14+/t15-/m0/s1
• InChIKey: QPTNZZKQMQPSHW-WXUSHSQQSA-N

名称和登记号

名称

• IUPAC标准名: (8E,10S)-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
• IUPAC传统名: (8E,10S)-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

登记号

• PubChem SID: 164242106
• PubChem CID: 9691851

理论计算性质

• Acid pKa: 10.606155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6443758
• LogD (pH = 7.4): 2.795649
• Log P: 2.7982533
• 摩尔折射率: 104.2437 cm^3
• 极化性: 39.434933 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds