(2S,7S,15S)-14-acetohydrazido-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase编号: 202134
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: [C@]12(C3C(C4[C@@](/C(=N\NC(=O)C)/CC4)(CC3)C)CC[C@H]1CC(OC(=O)C)CC2)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC/C/2=N/NC(=O)C)C)C
• InChI: InChI=1S/C23H36N2O3/c1-14(26)24-25-21-8-7-19-18-6-5-16-13-17(28-15(2)27)9-11-22(16,3)20(18)10-12-23(19,21)4/h16-20H,5-13H2,1-4H3,(H,24,26)/b25-21-/t16-,17?,18?,19?,20?,22-,23-/m0/s1
• InChIKey: JTSYJYALWDMECW-VCNITULRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,7S,15S)-14-acetohydrazido-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC传统名: (2S,7S,15S)-14-acetohydrazido-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

登记号

• PubChem SID: 164258044
• PubChem CID: 16399998

理论计算性质

• Acid pKa: 11.90772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6315093
• LogD (pH = 7.4): 3.6316087
• Log P: 3.631622
• 摩尔折射率: 107.8834 cm^3
• 极化性: 42.879616 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E (10:1) & Conformers
• 分类: Derivatives & analogs of Natural Compounds