methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{4-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenyl(2H5)but-1-en-1-yl]phenoxy}oxane-2-carboxylate

• ChemBase编号: 166579
• 分子式: C38H43NO11
• 平均质量: 689.74812
• 单一同位素质量: 689.2836112
• SMILES: c1cc(ccc1O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)/C(=C(\CC)/c1ccccc1)/c1ccc(cc1)OCCNC
• Canonical SMILES: CNCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccc(cc1)O[C@@H]1O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C38H43NO11/c1-7-31(26-11-9-8-10-12-26)32(27-13-17-29(18-14-27)45-22-21-39-5)28-15-19-30(20-16-28)49-38-36(48-25(4)42)34(47-24(3)41)33(46-23(2)40)35(50-38)37(43)44-6/h8-20,33-36,38-39H,7,21-22H2,1-6H3/b32-31+/t33-,34-,35-,36+,38+/m0/s1
• InChIKey: CESRAWXQBHOYOA-ZUUUOYGYSA-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-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenyl(^2H₅)but-1-en-1-yl]phenoxy}oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{4-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenyl(^2H₅)but-1-en-1-yl]phenoxy}oxane-2-carboxylate
• 别名: 4-[1-[4-[2-(Methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenyl-d5 Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester; (E/Z)-Endoxifen-d5 Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester; N-Desmethyl-4-hydroxy Tamoxifen-d5 Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester (E/Z Mixture)

登记号

• PubChem SID: 162260712
• PubChem CID: 71315791

理论计算性质

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0124156
• LogD (pH = 7.4): 3.1035151
• Log P: 5.186085
• 摩尔折射率: 189.3524 cm^3
• 极化性: 72.18275 Å^3
• 极化表面积: 144.92 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - D293872

Protected, labelled Tamoxifen metabolite.