[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 102353
• 分子式: C28H38O19
• 平均质量: 678.58992
• 单一同位素质量: 678.200729
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](OC(=O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28+/m1/s1
• InChIKey: WOTQVEKSRLZRSX-HYSGBLIFSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methyl acetate; [(2R,3R,4S,5R,6S)-4,5,6-tris(acetyloxy)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methyl acetate; [(2R,3R,4S,5R,6S)-4,5,6-tris(acetyloxy)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• 别名: D-(+)-CELLOBIOSE OCTAACETATE; β-D-Maltose octaacetate; D-Cellobiose octaacetate

登记号

• CAS号: 22352-19-8; 5346-90-7
• EC号: 226-304-5
• MDL号: MFCD00079432; MFCD00009600
• PubChem SID: 162088068
• PubChem CID: 107429

理论计算性质

• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): -1.1743716
• LogD (pH = 7.4): -1.1743716
• Log P: -1.1743716
• 摩尔折射率: 141.5487 cm^3
• 极化性: 59.79338 Å^3
• 极化表面积: 238.09 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ~99%; 95+%

详细说明

MP Biomedicals - 02101300

Crystalline
Purity: ~99%