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

• ChemBase编号: 162482
• 分子式: C33H47NO13
• 平均质量: 665.72518
• 单一同位素质量: 665.30474057
• SMILES: c1cc(ccc1C(C1(CCCCC1)O)CN(C)C(=O)OC(C)(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(=O)OC(C)(C)C)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C33H47NO13/c1-19(35)42-25-26(43-20(2)36)28(44-21(3)37)30(46-27(25)29(38)41-8)45-23-14-12-22(13-15-23)24(33(40)16-10-9-11-17-33)18-34(7)31(39)47-32(4,5)6/h12-15,24-28,30,40H,9-11,16-18H2,1-8H3/t24?,25-,26-,27-,28+,30+/m0/s1
• InChIKey: GIOIVGCHTZDGOM-ZURIANFRSA-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-{[(tert-butoxy)carbonyl](methyl)amino}-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-[(tert-butoxycarbonyl)(methyl)amino]-1-(1-hydroxycyclohexyl)ethyl}phenoxy)oxane-2-carboxylate
• 别名: rac N-Boc-N,O-Didesmethyl Venlafaxine 2,3,4-Tri-O-acetyl-β-D-glucuronide Methyl Ester

登记号

• PubChem SID: 162256617
• PubChem CID: 71314137

理论计算性质

• Acid pKa: 14.425701
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.0142505
• LogD (pH = 7.4): 3.0142505
• Log P: 3.0142505
• 摩尔折射率: 162.4777 cm^3
• 极化性: 65.75817 Å^3
• 极化表面积: 173.43 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: White Solid

详细说明

Toronto Research Chemicals - B646860

Protected Venlafaxine metabolite.