[(2R,3S,4R,5R)-3,6-bis(acetyloxy)-5-acetamido-4-{[(2S,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 158882
• 分子式: C26H37NO16
• 平均质量: 619.56908
• 单一同位素质量: 619.21123411
• SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]1[C@@H]([C@@H](OC([C@H]1NC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC(OC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C26H37NO16/c1-10-20(37-13(4)30)23(39-15(6)32)24(40-16(7)33)26(36-10)43-22-19(27-11(2)28)25(41-17(8)34)42-18(9-35-12(3)29)21(22)38-14(5)31/h10,18-26H,9H2,1-8H3,(H,27,28)/t10-,18+,19+,20+,21+,22+,23+,24-,25?,26-/m0/s1
• InChIKey: VDDOFLANQSVCEI-PYVJHWINSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R)-3,6-bis(acetyloxy)-5-acetamido-4-{[(2S,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R)-3,6-bis(acetyloxy)-5-acetamido-4-{[(2S,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 2-(Acetylamino)-2-deoxy-3-O-(2,3,4-tri-O-acetyl-6-deoxy-α-L-galactopyranosyl)-D-glucopyranose 1,4,6-Triacetate; 2-Acetamido-2-deoxy-3-O-(α-L-fucopyranosyl)-D-glucopyranose Pentaacetate

登记号

• CAS号: 309263-13-6
• PubChem SID: 162253017
• PubChem CID: 71312728

理论计算性质

• Acid pKa: 12.071256
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): -1.297748
• LogD (pH = 7.4): -1.2977558
• Log P: -1.2977476
• 摩尔折射率: 132.8033 cm^3
• 极化性: 55.633194 Å^3
• 极化表面积: 214.59 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 Solid