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

• ChemBase编号: 175398
• 分子式: C56H63NO20
• 平均质量: 1070.09412
• 单一同位素质量: 1069.39434342
• SMILES: O(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)CO[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1OCc1ccc(cc1)OC)OCc1ccc(cc1)OC)OCc1ccc(cc1)OC)COCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CO[C@@H]1[C@@H](OC[C@@H]2O[C@H](Oc3ccc(cc3)[N+](=O)[O-])[C@H]([C@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]([C@H]([C@@H]1OCc1ccc(cc1)OC)OCc1ccc(cc1)OC)COCc1ccc(cc1)OC
• InChI: InChI=1S/C56H63NO20/c1-34(58)72-50-48(77-56(54(74-36(3)60)52(50)73-35(2)59)75-46-26-16-41(17-27-46)57(61)62)33-71-55-53(70-31-40-14-24-45(66-7)25-15-40)51(69-30-39-12-22-44(65-6)23-13-39)49(68-29-38-10-20-43(64-5)21-11-38)47(76-55)32-67-28-37-8-18-42(63-4)19-9-37/h8-27,47-56H,28-33H2,1-7H3/t47-,48-,49-,50-,51+,52+,53-,54-,55+,56+/m1/s1
• InChIKey: FKHKWRWUGXTDPR-AOTKYVILSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-(4-nitrophenoxy)-2-({[(2S,3R,4S,5R,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-{[(4-methoxyphenyl)methoxy]methyl}oxan-2-yl]oxy}methyl)oxan-3-yl acetate
• IUPAC传统名: (2R,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-(4-nitrophenoxy)-2-({[(2S,3R,4S,5R,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-{[(4-methoxyphenyl)methoxy]methyl}oxan-2-yl]oxy}methyl)oxan-3-yl acetate
• 别名: 4-Nitrophenyl 2,3,4-Tri-O-acetyl-6-O-(2',3',4',6'-tetra-O-4-methoxybenzyl-α-D-glucopyranosyl)-α-D-glucopyranoside

登记号

• PubChem SID: 164231308
• PubChem CID: 71307178

理论计算性质

• 质子受体: 17
• 质子供体: 0
• LogD (pH = 5.5): 7.7338505
• LogD (pH = 7.4): 7.7338505
• Log P: 7.7338505
• 摩尔折射率: 270.6838 cm^3
• 极化性: 107.68067 Å^3
• 极化表面积: 235.48 Å^2
• 可自由旋转的化学键: 29
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Pale Yellow Foam