methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)oxane-2-carboxylate

• ChemBase编号: 177756
• 分子式: C31H33Cl2NO11
• 平均质量: 666.49982
• 单一同位素质量: 665.14306624
• SMILES: c1cccc2c1[C@H](CC[C@H]2c1ccc(c(c1)Cl)Cl)N(C)C(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](OC(=O)N([C@H]2CC[C@H](c3c2cccc3)c2ccc(c(c2)Cl)Cl)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C31H33Cl2NO11/c1-15(35)41-25-26(42-16(2)36)28(43-17(3)37)30(44-27(25)29(38)40-5)45-31(39)34(4)24-13-11-19(20-8-6-7-9-21(20)24)18-10-12-22(32)23(33)14-18/h6-10,12,14,19,24-28,30H,11,13H2,1-5H3/t19-,24-,25-,26-,27-,28+,30-/m0/s1
• InChIKey: POOYLQFYHIDOKK-LEJCSSLFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)oxane-2-carboxylate
• 别名: (1S-cis)-1-[[4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenyl]methycarbamate]-β-D-glucopyranuronic Acid Methyl Ester Triacetate; Sertraline Carbamoyl-O-glucuronide Methyl Ester Triacetate; Sertraline Carbamoyl Glucuronide Methyl Ester Triacetate

登记号

• PubChem SID: 164233666
• PubChem CID: 71752193

理论计算性质

• 摩尔折射率: 156.6836 cm^3
• 极化性: 63.069813 Å^3
• 极化表面积: 143.97 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.754116
• LogD (pH = 7.4): 4.754116
• Log P: 4.754116

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - S280025

Protected metabolite of the antidepressant Sertraline.