N-[(2R,3R,4S,5R)-4,6-bis(benzyloxy)-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide

• ChemBase编号: 166874
• 分子式: C26H35NO6
• 平均质量: 457.5592
• 单一同位素质量: 457.24643785
• SMILES: O1C([C@H]([C@H]([C@@H]([C@@H]1C)NC(=O)CC(C)(C)O)OCc1ccccc1)OC)OCc1ccccc1
• Canonical SMILES: CO[C@@H]1C(OCc2ccccc2)O[C@H]([C@H]([C@@H]1OCc1ccccc1)NC(=O)CC(O)(C)C)C
• InChI: InChI=1S/C26H35NO6/c1-18-22(27-21(28)15-26(2,3)29)23(31-16-19-11-7-5-8-12-19)24(30-4)25(33-18)32-17-20-13-9-6-10-14-20/h5-14,18,22-25,29H,15-17H2,1-4H3,(H,27,28)/t18-,22-,23+,24-,25?/m1/s1
• InChIKey: DJMADFCGXHCAJT-ONEOHUSESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4S,5R)-4,6-bis(benzyloxy)-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide
• IUPAC传统名: N-[(2R,3R,4S,5R)-4,6-bis(benzyloxy)-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide
• 别名: Benzyl 3-Benyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-D-glucopyranoside; 1,3-Dibenzyl Anthrose

登记号

• PubChem SID: 162261007
• PubChem CID: 71315915

理论计算性质

• Acid pKa: 13.258344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3215775
• LogD (pH = 7.4): 3.321577
• Log P: 3.3215778
• 摩尔折射率: 124.4184 cm^3
• 极化性: 49.571617 Å^3
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Oil