methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[2-(benzyloxy)-5-(2-{[(benzyloxy)carbonyl]amino}ethyl)phenoxy]oxane-2-carboxylate

• ChemBase编号: 161762
• 分子式: C36H39NO13
• 平均质量: 693.69376
• 单一同位素质量: 693.24214031
• SMILES: c1(c(ccc(c1)CCNC(=O)OCc1ccccc1)OCc1ccccc1)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](Oc2cc(CCNC(=O)OCc3ccccc3)ccc2OCc2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C36H39NO13/c1-22(38)46-30-31(47-23(2)39)33(48-24(3)40)35(50-32(30)34(41)43-4)49-29-19-25(15-16-28(29)44-20-26-11-7-5-8-12-26)17-18-37-36(42)45-21-27-13-9-6-10-14-27/h5-16,19,30-33,35H,17-18,20-21H2,1-4H3,(H,37,42)/t30-,31-,32-,33+,35+/m0/s1
• InChIKey: OYUKORHAFDUOHB-MNYCWKMRSA-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-[2-(benzyloxy)-5-(2-{[(benzyloxy)carbonyl]amino}ethyl)phenoxy]oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[2-(benzyloxy)-5-(2-{[(benzyloxy)carbonyl]amino}ethyl)phenoxy]oxane-2-carboxylate
• 别名: 5-(2-(N-Benzyloxycarbonyl)aminoethyl)-2-(O-benzyl)hydroxyphenyl Tri-O-acetyl-β-D-glucopyranosiduronic Acid Methyl Ester; N-Benzyloxycarbonyl-4-O-benzyl Dopamine Tri-O-acetyl-3-β-D-Glucuronic Acid Methyl Ester

登记号

• PubChem SID: 162255897
• PubChem CID: 71313884

理论计算性质

• LogD (pH = 5.5): 4.3349996
• LogD (pH = 7.4): 4.3349996
• Log P: 4.3349996
• 摩尔折射率: 172.2585 cm^3
• 极化性: 69.080765 Å^3
• 极化表面积: 171.22 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false
• Acid pKa: 14.80976
• 质子受体: 8
• 质子供体: 1

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 48-51°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B286170

Protected Dopamine metabolite.