[(2R,3S,4S,5R,6R)-6-{[(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-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: 161335
• 分子式: C36H43NO15
• 平均质量: 729.72432
• 单一同位素质量: 729.26326968
• SMILES: [C@H]12[C@@H]([C@@H]([C@H](O[C@@H]1COC(O2)c1ccccc1)OCc1ccccc1)NC(=O)C)O[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@H]2[C@@H]3OC(OC[C@H]3O[C@@H]([C@H]2NC(=O)C)OCc2ccccc2)c2ccccc2)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C36H43NO15/c1-19(38)37-28-31(52-36-33(48-23(5)42)32(47-22(4)41)30(46-21(3)40)26(50-36)17-43-20(2)39)29-27(18-45-34(51-29)25-14-10-7-11-15-25)49-35(28)44-16-24-12-8-6-9-13-24/h6-15,26-36H,16-18H2,1-5H3,(H,37,38)/t26-,27-,28-,29-,30+,31-,32+,33-,34?,35+,36+/m1/s1
• InChIKey: SFCZXSUFIPUMPQ-JYINJARXSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6R)-6-{[(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-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,3S,4S,5R,6R)-6-{[(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• 别名: Benzyl 2-Acetamido-4,6-O-benzylidene-3-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl-2-deoxy-α-D-glucopyranoside

登记号

• CAS号: 67313-30-8
• PubChem SID: 162255470
• PubChem CID: 71313734

理论计算性质

• Acid pKa: 12.166281
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 2.3057702
• LogD (pH = 7.4): 2.305764
• Log P: 2.3057704
• 摩尔折射率: 172.2914 cm^3
• 极化性: 70.62358 Å^3
• 极化表面积: 189.68 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMF; DMSO; Ethyl Acetate; Methanol
• 外观: White Powder
• 熔点: 167-169°C