benzyl 4-{[(2S,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}(3,5,6-2H3)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

• ChemBase编号: 161678
• 分子式: C37H43NO12
• 平均质量: 693.73682
• 单一同位素质量: 693.27852582
• SMILES: c1(cc2c(cc1)CC1C3C2(CCCC3)CCN1C(=O)OCc1ccccc1)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)C24CCCCC4C(C3)N(CC2)C(=O)OCc2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C37H43NO12/c1-21(39)46-30-31(47-22(2)40)33(48-23(3)41)35(50-32(30)34(42)44-4)49-26-14-13-25-18-29-27-12-8-9-15-37(27,28(25)19-26)16-17-38(29)36(43)45-20-24-10-6-5-7-11-24/h5-7,10-11,13-14,19,27,29-33,35H,8-9,12,15-18,20H2,1-4H3/t27?,29?,30-,31-,32-,33+,35+,37?/m0/s1
• InChIKey: MTINDZALYKKRAY-YSIUDBSRSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-{[(2S,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}(3,5,6-^2H₃)-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-triene-17-carboxylate
• IUPAC传统名: benzyl 4-{[(2S,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-(methoxycarbonyl)oxan-2-yl]oxy}(3,5,6-^2H₃)-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-triene-17-carboxylate
• 别名: N-Benzyloxycarbonyl N-Desmethyl Dextrorphan-d3 2,3,4-Tri-O-acetyl-β-D-O-Glucuronic Acid Methyl Ester

登记号

• PubChem SID: 162255813
• PubChem CID: 71313872

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.440016
• LogD (pH = 7.4): 4.440016
• Log P: 4.440016
• 摩尔折射率: 172.8237 cm^3
• 极化性: 69.53103 Å^3
• 极化表面积: 153.2 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White Solid
• 熔点: 76-78°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B285802

An intermediate in the preparation of labelled Dextromethorphan metabolites.