methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[1-(carbamoyloxy)-3-(2-methoxyphenoxy)propan-2-yl]oxy}oxane-2-carboxylate

• ChemBase编号: 172720
• 分子式: C24H31NO14
• 平均质量: 557.50124
• 单一同位素质量: 557.17445468
• SMILES: c1(ccccc1OCC(COC(=O)N)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](OC(COc2ccccc2OC)COC(=O)N)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H31NO14/c1-12(26)35-18-19(36-13(2)27)21(37-14(3)28)23(39-20(18)22(29)32-5)38-15(11-34-24(25)30)10-33-17-9-7-6-8-16(17)31-4/h6-9,15,18-21,23H,10-11H2,1-5H3,(H2,25,30)/t15?,18-,19-,20-,21+,23+/m0/s1
• InChIKey: PFGXEGAFNCPPGI-ORPDCHPPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[1-(carbamoyloxy)-3-(2-methoxyphenoxy)propan-2-yl]oxy}oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[1-(carbamoyloxy)-3-(2-methoxyphenoxy)propan-2-yl]oxy}oxane-2-carboxylate
• 别名: 2-[(Aminocarbonyl)oxy]-1-[(2-methoxyphenoxy)methyl]ethyl 2,3,4-tri-O-Acetyl-β-D-glucopyranosiduronic Acid Methyl Ester; Methocarbamol 2,3,4-tri-O-Acetyl-β-D-glucuronide Methyl Ester

登记号

• PubChem SID: 164228630
• PubChem CID: 71749986

理论计算性质

• Acid pKa: 14.447524
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 0.4637554
• LogD (pH = 7.4): 0.46375543
• Log P: 0.4637554
• 摩尔折射率: 123.5717 cm^3
• 极化性: 50.885387 Å^3
• 极化表面积: 194.44 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - M225965

A protected metabolite of Methocarbamol (M225950).

参考文献

• Thompson, R.M., et al.: Xenobiotica, 5,145 (1975)