sodium (2S,3S,4S,5R,6S)-6-[2-(benzyloxy)-5-(2-{[(benzyloxy)carbonyl]amino}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase编号: 161761
• 分子式: C29H30NNaO10
• 平均质量: 575.53897
• 单一同位素质量: 575.17674045
• SMILES: c1(c(ccc(c1)CCNC(=O)OCc1ccccc1)OCc1ccccc1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)[O-])O)O)O.[Na+]
• Canonical SMILES: O=C(OCc1ccccc1)NCCc1ccc(c(c1)O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O)OCc1ccccc1.[Na+]
• InChI: InChI=1S/C29H31NO10.Na/c31-23-24(32)26(27(34)35)40-28(25(23)33)39-22-15-18(11-12-21(22)37-16-19-7-3-1-4-8-19)13-14-30-29(36)38-17-20-9-5-2-6-10-20;/h1-12,15,23-26,28,31-33H,13-14,16-17H2,(H,30,36)(H,34,35);/q;+1/p-1/t23-,24-,25+,26-,28+;/m0./s1
• InChIKey: CRBGTWNOEJLGES-RHWZXYBLSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S,3S,4S,5R,6S)-6-[2-(benzyloxy)-5-(2-{[(benzyloxy)carbonyl]amino}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: sodium (2S,3S,4S,5R,6S)-6-[2-(benzyloxy)-5-(2-{[(benzyloxy)carbonyl]amino}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
• 别名: 5-(2-(N-Benzyloxycarbonyl)aminoethyl)-2-(O-benzyl)hydroxyphenyl β-D-Glucopyranosiduronic Acid Sodium Salt; N-Benzyloxycarbonyl-4-O-benzyl Dopamine 3-β-D-Glucuronide Sodium Salt

登记号

• PubChem SID: 162255896
• PubChem CID: 71313882

理论计算性质

• Acid pKa: 3.1699612
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.56027025
• LogD (pH = 7.4): -0.58485574
• Log P: 2.8657293
• 摩尔折射率: 150.872 cm^3
• 极化性: 55.33891 Å^3
• 极化表面积: 166.84 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 104-106°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B286165

Protected Dopamine metabolite.