[(2R,3S,4S,5R,6R)-6-{[(4aR,6R,7R,8R,8aR)-7-acetamido-2-(4-methoxyphenyl)-6-[(4-methyl-2-oxo-2H-chromen-7-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: 174484
• 分子式: C40H45NO18
• 平均质量: 827.7812
• 单一同位素质量: 827.26366361
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]2[C@H](O[C@@H]([C@H]1NC(=O)C)Oc1ccc3c(c1)oc(=O)cc3C)COC(O2)c1ccc(cc1)OC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1ccc(cc1)C1OC[C@@H]2[C@H](O1)[C@H](O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]([C@H](O2)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)C
• InChI: InChI=1S/C40H45NO18/c1-18-14-31(47)55-28-15-26(12-13-27(18)28)54-39-32(41-19(2)42)35(33-30(56-39)17-50-38(58-33)24-8-10-25(48-7)11-9-24)59-40-37(53-23(6)46)36(52-22(5)45)34(51-21(4)44)29(57-40)16-49-20(3)43/h8-15,29-30,32-40H,16-17H2,1-7H3,(H,41,42)/t29-,30-,32-,33+,34+,35-,36+,37-,38?,39+,40+/m1/s1
• InChIKey: FEVGJJFUWNZWOS-PYNMAJGNSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6R)-6-{[(4aR,6R,7R,8R,8aR)-7-acetamido-2-(4-methoxyphenyl)-6-[(4-methyl-2-oxo-2H-chromen-7-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,3S,4S,5R,6R)-6-{[(4aR,6R,7R,8R,8aR)-7-acetamido-2-(4-methoxyphenyl)-6-[(4-methyl-2-oxochromen-7-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-Methylumbelliferyl 2-Acetamido-2-deoxy-3-O-(tetra-O-acetyl-β-D-galactopyranosyl)-4,6-O-(p-methoxyphenylmethylene)-α-D-galactopyranoside

登记号

• PubChem SID: 164230394
• PubChem CID: 71750670

理论计算性质

• Acid pKa: 11.87939
• 质子受体: 13
• 质子供体: 1
• LogD (pH = 5.5): 2.2241592
• LogD (pH = 7.4): 2.2241468
• Log P: 2.2241595
• 摩尔折射率: 193.4233 cm^3
• 极化性: 78.61018 Å^3
• 极化表面积: 225.21 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

• 外观: White Powder