(2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-(ethylsulfanyl)oxane

• ChemBase编号: 168773
• 分子式: C36H40O5S
• 平均质量: 584.7648
• 单一同位素质量: 584.25964538
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccccc1)SCC)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CCS[C@@H]1O[C@@H](COCc2ccccc2)[C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C36H40O5S/c1-2-42-36-35(40-26-31-21-13-6-14-22-31)34(39-25-30-19-11-5-12-20-30)33(38-24-29-17-9-4-10-18-29)32(41-36)27-37-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3/t32-,33-,34+,35-,36+/m1/s1
• InChIKey: NRALMNQUAKWSMF-GJXDWMKPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-(ethylsulfanyl)oxane
• IUPAC传统名: (2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-(ethylsulfanyl)oxane
• 别名: Ethyl 2,3,4,6-Tetrakis-O-(phenylmethyl)-1-thio-β-D-glucopyranoside; Ethyl β-Thioglucopyranoside Tetrabenzyl

登记号

• CAS号: 108739-67-9
• PubChem SID: 162262905
• PubChem CID: 11017360

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 8.145007
• LogD (pH = 7.4): 8.145007
• Log P: 8.145007
• 摩尔折射率: 169.0478 cm^3
• 极化性: 67.02263 Å^3
• 极化表面积: 46.15 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White Solid

详细说明

Toronto Research Chemicals - E927000

Α thioglucoside with antitumor potential.

参考文献

• Komba, S., et al.: Bioorg. Med. Chem., 4, 1833 (1996)
• Bertozzi, C., et al.: Science, 291, 2357 (1996)
• Davis, B., et al.: Chem. Rev., 102, 579 (1996)