[(2R,3S,4S,5R,6R)-6-{[(2S,4aR,6R,7R,8R,8aR)-7-acetamido-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-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: 174483
• 分子式: C39H43NO17
• 平均质量: 797.75522
• 单一同位素质量: 797.25309892
• 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)CO[C@@H](O2)c1ccccc1)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](NC(=O)C)[C@@H](Oc3ccc4c(c3)oc(=O)cc4C)O[C@H]3[C@@H]2O[C@H](OC3)c2ccccc2)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C39H43NO17/c1-18-14-30(46)53-27-15-25(12-13-26(18)27)52-38-31(40-19(2)41)34(32-29(54-38)17-48-37(56-32)24-10-8-7-9-11-24)57-39-36(51-23(6)45)35(50-22(5)44)33(49-21(4)43)28(55-39)16-47-20(3)42/h7-15,28-29,31-39H,16-17H2,1-6H3,(H,40,41)/t28-,29-,31-,32+,33+,34-,35+,36-,37+,38+,39+/m1/s1
• InChIKey: UFVPLUPIWJTLKM-NELACTSOSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6R)-6-{[(2S,4aR,6R,7R,8R,8aR)-7-acetamido-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-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-{[(2S,4aR,6R,7R,8R,8aR)-7-acetamido-6-[(4-methyl-2-oxochromen-7-yl)oxy]-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: 4-Methylumbelliferyl-2-acetamido-2-deoxy-3-(2’,3’,4’,6’-tetra-O-acetyl-β-D-galactopyranosyl)-4,6-O-benzyldiene-α-D-galactopyranoside; 4-Methylumbelliferyl 2-Acetamido-2-deoxy-3-O-(tetra-O-acetyl-β-D-galactopyranosyl)-4,6-O-phenylmethylene-α-D-galactopyranoside

登记号

• PubChem SID: 164230393
• PubChem CID: 71750669

理论计算性质

• LogD (pH = 5.5): 2.3818305
• LogD (pH = 7.4): 2.3818207
• Log P: 2.381831
• 摩尔折射率: 186.9601 cm^3
• 极化性: 76.05577 Å^3
• 极化表面积: 215.98 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false
• Acid pKa: 11.973465
• 质子受体: 12
• 质子供体: 1

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid