(2R,5E,14R,15S)-14-[(1E)-ethanehydrazonoyl]-5-hydrazinylidene-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-ol

• ChemBase编号: 186400
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: [C@]12([C@@](/C(=N/N)/C)(CCC1C1C([C@@]3(C(=C/C(=N/N)/CC3)CC1)C)CC2)O)C
• Canonical SMILES: N/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)/C(=N/N)/C)C)C
• InChI: InChI=1S/C21H34N4O/c1-13(24-22)21(26)11-8-18-16-5-4-14-12-15(25-23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,26H,4-11,22-23H2,1-3H3/b24-13+,25-15+/t16?,17?,18?,19-,20-,21-/m0/s1
• InChIKey: BAGRWRUJCMXJQI-HPLHRQIJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5E,14R,15S)-14-[(1E)-ethanehydrazonoyl]-5-hydrazinylidene-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-ol
• IUPAC传统名: (2R,5E,14R,15S)-14-[(1E)-ethanehydrazonoyl]-5-hydrazinylidene-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-ol

登记号

• PubChem SID: 164242310
• PubChem CID: 16396574

理论计算性质

• Acid pKa: 13.2755165
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8025064
• LogD (pH = 7.4): 2.8331504
• Log P: 2.833551
• 摩尔折射率: 107.1877 cm^3
• 极化性: 41.17972 Å^3
• 极化表面积: 96.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds