methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(3-{4-[2-(piperidin-1-yl)(2H4)ethoxy]benzoyl}-2-(4-{[(2S,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}phenyl)-1-benzothiophen-6-yl)oxy]oxane-2-carboxylate

• ChemBase编号: 177251
• 分子式: C54H59NO22S
• 平均质量: 1106.10476
• 单一同位素质量: 1105.32494353
• SMILES: c1c(ccc2c1sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)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](Oc2ccc3c(c2)sc(c3C(=O)c2ccc(cc2)OCCN2CCCCC2)c2ccc(cc2)O[C@@H]2O[C@H](C(=O)OC)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C54H59NO22S/c1-27(56)68-42-44(70-29(3)58)48(72-31(5)60)53(76-46(42)51(63)65-7)74-36-18-14-34(15-19-36)50-40(41(62)33-12-16-35(17-13-33)67-25-24-55-22-10-9-11-23-55)38-21-20-37(26-39(38)78-50)75-54-49(73-32(6)61)45(71-30(4)59)43(69-28(2)57)47(77-54)52(64)66-8/h12-21,26,42-49,53-54H,9-11,22-25H2,1-8H3/t42-,43-,44-,45-,46-,47-,48+,49+,53+,54+/m0/s1
• InChIKey: PIBHJTHFHZTJPR-FLYOCZANSA-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-[(3-{4-[2-(piperidin-1-yl)(^2H₄)ethoxy]benzoyl}-2-(4-{[(2S,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}phenyl)-1-benzothiophen-6-yl)oxy]oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(3-{4-[2-(piperidin-1-yl)(^2H₄)ethoxy]benzoyl}-2-(4-{[(2S,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}phenyl)-1-benzothiophen-6-yl)oxy]oxane-2-carboxylate
• 别名: Raloxifene-d4 6,4'-Bis(2,3,4,6-tetra-O-acetyl-β-D-glucuronide Methyl Ester)

登记号

• PubChem SID: 164233161
• PubChem CID: 71751920

理论计算性质

• 质子受体: 15
• 质子供体: 0
• LogD (pH = 5.5): 2.6276374
• LogD (pH = 7.4): 4.3923483
• Log P: 5.099717
• 摩尔折射率: 263.9508 cm^3
• 极化性: 109.025375 Å^3
• 极化表面积: 276.86 Å^2
• 可自由旋转的化学键: 27
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - R100017

An intermediate in the production of labelled Raloxifene metabolites.