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

• ChemBase编号: 158917
• 分子式: C41H47NO14
• 平均质量: 777.81018
• 单一同位素质量: 777.29965519
• SMILES: [C@H]12[C@@H]([C@@H]([C@H](O[C@@H]1CO[C@H](O2)c1ccccc1)OCc1ccccc1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OCc1ccccc1
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](OCc3ccccc3)O[C@H]3[C@H]([C@@H]2OCc2ccccc2)O[C@@H](OC3)c2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C41H47NO14/c1-24(43)42-33-36(52-27(4)46)34(51-26(3)45)31(22-47-25(2)44)53-40(33)56-38-37(48-20-28-14-8-5-9-15-28)35-32(23-50-39(55-35)30-18-12-7-13-19-30)54-41(38)49-21-29-16-10-6-11-17-29/h5-19,31-41H,20-23H2,1-4H3,(H,42,43)/t31-,32-,33-,34-,35-,36-,37+,38+,39-,40+,41+/m1/s1
• InChIKey: OCFLKKJTMHTQPP-IUZHJWHZSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-6-{[(2R,4aR,6S,7S,8S,8aR)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-6-{[(2R,4aR,6S,7S,8S,8aR)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-3,4-bis(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate
• 别名: Phenylmethyl 3-O-(Phenylmethyl)-4,6-O-(phenylmethylene)-2-O-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-α-D-mannopyranoside; 2-O-(2-Acetamido-2-deoxy-3,4,6-tri-O-acetyl-β-D-glucopyranosyl)-3-O-benzyl-4,6-O-benzylidene-α-D-mannose

登记号

• CAS号: 865488-84-2
• PubChem SID: 162253052
• PubChem CID: 71312738

理论计算性质

• Acid pKa: 12.160129
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 4.2322445
• LogD (pH = 7.4): 4.232238
• Log P: 4.2322445
• 摩尔折射率: 192.5037 cm^3
• 极化性: 78.17032 Å^3
• 极化表面积: 172.61 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: White Solid