N-[(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-2-phenyl-8-{[(2S,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase编号: 161378
• 分子式: C49H53NO10
• 平均质量: 815.94582
• 单一同位素质量: 815.3669469
• SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]1[C@@H]([C@H](O[C@H]2[C@H]1OC(OC2)c1ccccc1)OCc1ccccc1)NC(=O)C)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)C
• Canonical SMILES: CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H]2[C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OC(OC2)c1ccccc1
• InChI: InChI=1S/C49H53NO10/c1-33-42(52-28-35-18-8-3-9-19-35)45(53-29-36-20-10-4-11-21-36)46(54-30-37-22-12-5-13-23-37)49(57-33)60-44-41(50-34(2)51)48(55-31-38-24-14-6-15-25-38)58-40-32-56-47(59-43(40)44)39-26-16-7-17-27-39/h3-27,33,40-49H,28-32H2,1-2H3,(H,50,51)/t33-,40+,41+,42+,43+,44+,45+,46-,47?,48-,49-/m0/s1
• InChIKey: SFYRCMOBILUYAN-RDKJJBGSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-2-phenyl-8-{[(2S,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC传统名: N-[(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-2-phenyl-8-{[(2S,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• 别名: Phenylmethyl 2-(Acetylamino)-2-deoxy-3-O-[6-deoxy-2,3,4-tris-O-(phenylmethyl)-α-L-galactopyranosyl]-4,6-O-(phenylmethylene)-α-D-glucopyranoside; Benzyl 2-Acetamido-2-deoxy-3-O-(2,3,4-tri-O-benzyl-α-L-fucopyranosyl)-4,6-benzylidene-α-D-glucopyranoside

登记号

• CAS号: 196941-73-8
• PubChem SID: 162255513
• PubChem CID: 71313758

理论计算性质

• Acid pKa: 12.410103
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 8.690977
• LogD (pH = 7.4): 8.690974
• Log P: 8.690978
• 摩尔折射率: 222.2331 cm^3
• 极化性: 88.9267 Å^3
• 极化表面积: 112.17 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false