methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy}oxane-2-carboxylate

• ChemBase编号: 166618
• 分子式: C29H41NO11
• 平均质量: 579.63594
• 单一同位素质量: 579.26796114
• SMILES: c1cc(ccc1C(C1(CCCCC1)O)CN(C)C)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](Oc2ccc(cc2)C(C2(O)CCCCC2)CN(C)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C29H41NO11/c1-17(31)37-23-24(38-18(2)32)26(39-19(3)33)28(41-25(23)27(34)36-6)40-21-12-10-20(11-13-21)22(16-30(4)5)29(35)14-8-7-9-15-29/h10-13,22-26,28,35H,7-9,14-16H2,1-6H3/t22?,23-,24-,25-,26+,28+/m0/s1
• InChIKey: HLOVYAMOGATVJD-BNAKVLINSA-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-{4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy}oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy}oxane-2-carboxylate
• 别名: 4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol 2,3,4-Tri-O-acetyl-β-D-glucuronide Methyl Ester; 4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl2,3,4-Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester; rac O-Desmethyl Venlafaxine 2,3,4-Tri-O-acetyl-β-D-glucuronide Methyl Ester

登记号

• PubChem SID: 162260751
• PubChem CID: 71315802

理论计算性质

• Acid pKa: 14.416948
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.0308973
• LogD (pH = 7.4): 0.6081284
• Log P: 2.1141055
• 摩尔折射率: 142.7773 cm^3
• 极化性: 57.87626 Å^3
• 极化表面积: 147.13 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid (Foam)

详细说明

Toronto Research Chemicals - D296535

Venlafaxine metabolite intermediate