[(2R,3R,4S,5R,6S)-6-{[(4aR,6S,7R,8S,8aR)-6-(4-nitrophenoxy)-2-phenyl-7-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

• ChemBase编号: 175325
• 分子式: C47H55NO26
• 平均质量: 1049.9307
• 单一同位素质量: 1049.30123089
• SMILES: [C@H]12[C@@H]([C@@H]([C@@H](O[C@@H]1COC(O2)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-])O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H]3O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]3OC(=O)C)OC(=O)C)OC(=O)C)[C@H](Oc3ccc(cc3)[N+](=O)[O-])O[C@H]3[C@H]2OC(OC3)c2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C47H55NO26/c1-21(49)59-18-32-35(62-23(3)51)38(64-25(5)53)41(66-27(7)55)46(70-32)73-40-37-34(20-61-44(72-37)29-12-10-9-11-13-29)69-45(68-31-16-14-30(15-17-31)48(57)58)43(40)74-47-42(67-28(8)56)39(65-26(6)54)36(63-24(4)52)33(71-47)19-60-22(2)50/h9-17,32-47H,18-20H2,1-8H3/t32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42-,43-,44?,45-,46+,47+/m1/s1
• InChIKey: CPPMOBGLSJDVJQ-SCOOIJQKSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-6-{[(4aR,6S,7R,8S,8aR)-6-(4-nitrophenoxy)-2-phenyl-7-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-6-{[(4aR,6S,7R,8S,8aR)-6-(4-nitrophenoxy)-2-phenyl-7-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• 别名: 4-Nitrophenyl 4,6-Benzylidene-2,3-di-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranoside

登记号

• PubChem SID: 164231235
• PubChem CID: 71307182

理论计算性质

• 质子受体: 18
• 质子供体: 0
• LogD (pH = 5.5): 2.4940078
• LogD (pH = 7.4): 2.4940078
• Log P: 2.4940078
• 摩尔折射率: 232.4302 cm^3
• 极化性: 95.75581 Å^3
• 极化表面积: 330.06 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid