methyl 7-[(1R,2R,3R)-2-[(1E)-4-(2H3)methyl-4-[(trimethylsilyl)oxy](5,5-2H2)oct-1-en-1-yl]-5-oxo-3-[(triethylsilyl)oxy]cyclopentyl]heptanoate

• ChemBase编号: 178821
• 分子式: C31H60O5Si2
• 平均质量: 568.9761
• 单一同位素质量: 568.39792808
• SMILES: [C@H]1([C@H]([C@@H](CC1=O)O[Si](CC)(CC)CC)/C=C/CC(CCCC)(O[Si](C)(C)C)C)CCCCCCC(=O)OC
• Canonical SMILES: CCCCC(O[Si](C)(C)C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O[Si](CC)(CC)CC)C
• InChI: InChI=1S/C31H60O5Si2/c1-10-14-23-31(5,36-37(7,8)9)24-19-21-27-26(20-17-15-16-18-22-30(33)34-6)28(32)25-29(27)35-38(11-2,12-3)13-4/h19,21,26-27,29H,10-18,20,22-25H2,1-9H3/b21-19+/t26-,27-,29-,31?/m1/s1
• InChIKey: SNUSPEKJEHUDOM-AMVNBLJMSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-[(1R,2R,3R)-2-[(1E)-4-(^2H₃)methyl-4-[(trimethylsilyl)oxy](5,5-^2H₂)oct-1-en-1-yl]-5-oxo-3-[(triethylsilyl)oxy]cyclopentyl]heptanoate
• IUPAC传统名: methyl 7-[(1R,2R,3R)-2-[(1E)-4-(^2H₃)methyl-4-[(trimethylsilyl)oxy](5,5-^2H₂)oct-1-en-1-yl]-5-oxo-3-[(triethylsilyl)oxy]cyclopentyl]heptanoate
• 别名: 11-O-Triethylsilyl-16-O-trimethylsilyl (8R,11R,12R,16RS)-Misoprostol-d5; (8R,11R,12R,16RS)-16-Methyl-9-oxo-11-[(triethylsilyl)oxy]-16-[(trimethylsilyl)oxy]-prost-13-en-1-oic Acid-d5 Methyl Ester

登记号

• PubChem SID: 164234731
• PubChem CID: 46783169

理论计算性质

• Acid pKa: 18.13574
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 8.487
• LogD (pH = 7.4): 8.487
• Log P: 8.487
• 摩尔折射率: 154.294 cm^3
• 极化性: 64.939255 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Brown Oil

详细说明

Toronto Research Chemicals - T778062

Intermediate for the synthesis of labelled Misoprostol

参考文献

• Tremont, S., et al.: J. Med. Chem., 36, 3087 (1993)