[(2S,4S,5R,6S)-4-(acetyloxy)-6-{[(2R,3S,4R,5R,6R)-4,6-bis(benzyloxy)-2-[(benzyloxy)methyl]-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-3-yl]oxy}-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-2-yl]methyl acetate

• ChemBase编号: 161487
• 分子式: C53H50N2O14
• 平均质量: 938.9691
• 单一同位素质量: 938.32620429
• SMILES: [C@H]1([C@@H]([C@@H](O[C@H]([C@H]1O[C@H]1[C@H]([C@H](C[C@@H](O1)COC(=O)C)OC(=O)C)N1C(=O)c2c(C1=O)cccc2)COCc1ccccc1)OCc1ccccc1)N1C(=O)c2c(C1=O)cccc2)OCc1ccccc1
• Canonical SMILES: CC(=O)O[C@H]1C[C@H](COC(=O)C)O[C@H]([C@H]1N1C(=O)c2c(C1=O)cccc2)O[C@@H]1[C@H](COCc2ccccc2)O[C@H]([C@H]([C@H]1OCc1ccccc1)N1C(=O)c2c(C1=O)cccc2)OCc1ccccc1
• InChI: InChI=1S/C53H50N2O14/c1-32(56)63-30-37-26-42(66-33(2)57)44(54-48(58)38-22-12-13-23-39(38)49(54)59)53(67-37)69-46-43(31-62-27-34-16-6-3-7-17-34)68-52(65-29-36-20-10-5-11-21-36)45(47(46)64-28-35-18-8-4-9-19-35)55-50(60)40-24-14-15-25-41(40)51(55)61/h3-25,37,42-47,52-53H,26-31H2,1-2H3/t37-,42-,43+,44+,45+,46+,47+,52+,53-/m0/s1
• InChIKey: OIFNIHHBKJKPHJ-GNKDIHGXSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4S,5R,6S)-4-(acetyloxy)-6-{[(2R,3S,4R,5R,6R)-4,6-bis(benzyloxy)-2-[(benzyloxy)methyl]-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-3-yl]oxy}-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2S,4S,5R,6S)-4-(acetyloxy)-6-{[(2R,3S,4R,5R,6R)-4,6-bis(benzyloxy)-2-[(benzyloxy)methyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy}-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• 别名: Benzyl 2-Deoxy-2-phthalimido-3,6-di-O-benzyl-4-(2'-deoxy-2'-phthalimido-3',6'-O-diacetyl-4'-deoxy-β-D-glucopyranosyl)-β-D-glucopyranoside

登记号

• PubChem SID: 162255622
• PubChem CID: 71313806

理论计算性质

• 质子受体: 12
• 质子供体: 0
• LogD (pH = 5.5): 6.843322
• LogD (pH = 7.4): 6.843322
• Log P: 6.843322
• 摩尔折射率: 245.5344 cm^3
• 极化性: 95.61424 Å^3
• 极化表面积: 182.74 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

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