(2S,3S,4S,5R,6S)-6-({17-[(benzyloxy)carbonyl](3,5,6-2H3)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 161675
• 分子式: C30H35NO9
• 平均质量: 553.6002
• 单一同位素质量: 553.23118171
• SMILES: c1(cc2c(cc1)CC1C3C2(CCCC3)CCN1C(=O)OCc1ccccc1)O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(=O)O
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](Oc2ccc3c(c2)C24CCCCC4C(C3)N(CC2)C(=O)OCc2ccccc2)O[C@H]([C@H]1O)C(=O)O
• InChI: InChI=1S/C30H35NO9/c32-23-24(33)26(27(35)36)40-28(25(23)34)39-19-10-9-18-14-22-20-8-4-5-11-30(20,21(18)15-19)12-13-31(22)29(37)38-16-17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22-26,28,32-34H,4-5,8,11-14,16H2,(H,35,36)/t20?,22?,23-,24-,25+,26-,28+,30?/m0/s1
• InChIKey: TWXLLCNCSDELMS-HLHMHQGHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-({17-[(benzyloxy)carbonyl](3,5,6-^2H₃)-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-({17-[(benzyloxy)carbonyl](3,5,6-^2H₃)-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: N-Benzyloxycarbonyl-(9α,13α,14α)-morphinan-3-yl-d3 β-D-Glucopyranosiduronic Acid; N-Benzyloxycarbonyl N-Desmethyl Dextrorphan-d3 β-D-O-Glucuronide

登记号

• PubChem SID: 162255810
• PubChem CID: 71313870

理论计算性质

• Acid pKa: 3.10344
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.6033031
• LogD (pH = 7.4): -0.49020687
• Log P: 2.9707453
• 摩尔折射率: 140.6001 cm^3
• 极化性: 55.90277 Å^3
• 极化表面积: 145.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B285792

An intermediate in the preparation of labelled Dextromethorphan metabolites.