methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[17-(2H3)methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy}oxane-2-carboxylate

• ChemBase编号: 166735
• 分子式: C30H39NO10
• 平均质量: 573.63136
• 单一同位素质量: 573.25739645
• SMILES: c1(cc2c(cc1)CC1C3C2(CCCC3)CCN1C)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
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2ccc3c(c2)C24CCCCC4C(C3)N(CC2)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C30H39NO10/c1-16(32)37-24-25(38-17(2)33)27(39-18(3)34)29(41-26(24)28(35)36-5)40-20-10-9-19-14-23-21-8-6-7-11-30(21,22(19)15-20)12-13-31(23)4/h9-10,15,21,23-27,29H,6-8,11-14H2,1-5H3/t21?,23?,24-,25-,26-,27+,29+,30?/m0/s1
• InChIKey: MEVXAWIKEAPPRT-FEYISOQESA-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-{[17-(^2H₃)methyl-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-4-yl]oxy}oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[17-(^2H₃)methyl-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-4-yl]oxy}oxane-2-carboxylate
• 别名: Dextrorphan-d3-β-D-glucopyranosiduronic Acid Methyl Ester Triacetate; Dextrorphan-d3 2,3,4-Tri-O-acetyl-β-D-glucuronide Methyl Ester

登记号

• PubChem SID: 162260868
• PubChem CID: 71315862

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.57118434
• LogD (pH = 7.4): 0.47865692
• Log P: 2.869357
• 摩尔折射率: 142.3163 cm^3
• 极化性: 57.540524 Å^3
• 极化表面积: 126.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Foam

详细说明

Toronto Research Chemicals - D299602

Intermediate for the synthesis of isotope Labelled Dextrorphan-O-glucuronide.