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

• ChemBase编号: 174251
• 分子式: C41H43NO13S
• 平均质量: 789.84402
• 单一同位素质量: 789.24551144
• SMILES: c1c(ccc2c1sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)O
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2ccc(cc2)c2sc3c(c2C(=O)c2ccc(cc2)OCCN2CCCCC2)ccc(c3)O)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C41H43NO13S/c1-23(43)51-35-36(52-24(2)44)38(53-25(3)45)41(55-37(35)40(48)49-4)54-30-15-10-27(11-16-30)39-33(31-17-12-28(46)22-32(31)56-39)34(47)26-8-13-29(14-9-26)50-21-20-42-18-6-5-7-19-42/h8-17,22,35-38,41,46H,5-7,18-21H2,1-4H3/t35-,36-,37-,38+,41+/m0/s1
• InChIKey: YOEQAMVJFMUTCG-VNHHXXGGSA-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-(6-hydroxy-3-{4-[2-(piperidin-1-yl)(^2H₄)ethoxy]benzoyl}-1-benzothiophen-2-yl)phenoxy]oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[4-(6-hydroxy-3-{4-[2-(piperidin-1-yl)(^2H₄)ethoxy]benzoyl}-1-benzothiophen-2-yl)phenoxy]oxane-2-carboxylate
• 别名: 4-[6-Hydroxy-3-[4-[2-(1-piperidinyl)ethoxy-d4]benzoyl]benzo[b]thien-2-yl]phenyllO-acetyl β-D-glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacteate; Methyl Raloxifene-d4 4'-(2,3,4-Tri-O-acetyl-β-D-glycopyranuronate)

登记号

• PubChem SID: 164230161
• PubChem CID: 71750555

理论计算性质

• Acid pKa: 9.413123
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 3.1067584
• LogD (pH = 7.4): 4.867252
• Log P: 5.3906403
• 摩尔折射率: 199.7154 cm^3
• 极化性: 81.76321 Å^3
• 极化表面积: 173.43 Å^2
• 可自由旋转的化学键: 17
• 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 - M326242

Labelled, protected Raloxifene metabolite.