2-({[(2R,10R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(2-phenylethyl)acetamide

• ChemBase编号: 208217
• 分子式: C31H40N2O3
• 平均质量: 488.6609
• 单一同位素质量: 488.30389315
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCc3ccccc3)/CC2)CC[C@@H]2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=C/C(=N/OCC(=O)NCCc3ccccc3)/CC[C@]12C
• InChI: InChI=1S/C31H40N2O3/c1-4-31(35)18-14-27-25-11-10-23-20-24(12-16-29(23,2)26(25)13-17-30(27,31)3)33-36-21-28(34)32-19-15-22-8-6-5-7-9-22/h1,5-9,20,25-27,35H,10-19,21H2,2-3H3,(H,32,34)/t25-,26?,27?,29+,30+,31-/m1/s1
• InChIKey: KWAQHRNDGOWNGW-QEGVIFBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,10R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-({[(2R,10R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(2-phenylethyl)acetamide

登记号

• PubChem SID: 164264127
• PubChem CID: 16402139

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.8049607
• LogD (pH = 7.4): 4.81247
• Log P: 4.8125668
• 摩尔折射率: 142.3747 cm^3
• 极化性: 55.363754 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.28521

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds