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

• ChemBase编号: 175334
• 分子式: C32H39NO20
• 平均质量: 757.64676
• 单一同位素质量: 757.20654265
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[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/C32H39NO20/c1-14(34)43-12-23-25(45-16(3)36)27(46-17(4)37)30(49-20(7)40)32(52-23)53-26-24(13-44-15(2)35)51-31(29(48-19(6)39)28(26)47-18(5)38)50-22-10-8-21(9-11-22)33(41)42/h8-11,23-32H,12-13H2,1-7H3/t23-,24-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1
• InChIKey: NAPXHRWKTGFZTP-MMXCIQNPSA-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-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-(4-nitrophenoxy)oxan-3-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-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-(4-nitrophenoxy)oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 4-Nitrophenyl 4-O-(2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranoside 2,3,6-Triacetate; 4-Nitrophenyl 4-O-β-D-Glucopyranosyl-β-D-glucopyranoside Tetraacetate; p-Nitrophenyl β-D-Cellobioside Heptacetate

登记号

• CAS号: 69948-03-4
• PubChem SID: 164231244
• PubChem CID: 71307240

理论计算性质

• 质子受体: 13
• 质子供体: 0
• LogD (pH = 5.5): 0.65863883
• LogD (pH = 7.4): 0.65863883
• Log P: 0.65863883
• 摩尔折射率: 163.9818 cm^3
• 极化性: 67.44891 Å^3
• 极化表面积: 266.84 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

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