tert-butyl N-[(2S,3R,4E)-3-hydroxy-1-(triphenylmethoxy)octadec-4-en-2-yl]carbamate

• ChemBase编号: 163469
• 分子式: C42H59NO4
• 平均质量: 641.92216
• 单一同位素质量: 641.44440937
• SMILES: C(CCCCCCCCCCC/C=C/[C@H]([C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)O)C
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)OC(C)(C)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C42H59NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-26-33-39(44)38(43-40(45)47-41(2,3)4)34-46-42(35-27-20-17-21-28-35,36-29-22-18-23-30-36)37-31-24-19-25-32-37/h17-33,38-39,44H,5-16,34H2,1-4H3,(H,43,45)/b33-26+/t38-,39+/m0/s1
• InChIKey: CCYBTOBZKHQOTF-RWQHBJBPSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S,3R,4E)-3-hydroxy-1-(triphenylmethoxy)octadec-4-en-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S,3R,4E)-3-hydroxy-1-(triphenylmethoxy)octadec-4-en-2-yl]carbamate
• 别名: [(1S,2R,3E)-2-Hydroxy-1-[(triphenylmethoxy)methyl]-3-heptadecenyl]carbamic Acid 1,1-Dimethylethyl Ester; (2S,3R,4E)-2-tert-Butyloxycarbonylamino-1-triphenylmethyloxy-4-octadecen-2-ol

登记号

• CAS号: 299172-62-6
• PubChem SID: 162257604
• PubChem CID: 46783569

理论计算性质

• Acid pKa: 13.756671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 11.858759
• LogD (pH = 7.4): 11.858759
• Log P: 11.858759
• 摩尔折射率: 196.5664 cm^3
• 极化性: 76.73168 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Colourless Oil