methyl (4S,5R,6R)-2,4-bis(acetyloxy)-5-[2-(acetyloxy)acetamido]-6-[(1S)-1,2,3-tris(acetyloxy)propyl]oxane-2-carboxylate

• ChemBase编号: 176266
• 分子式: C24H33NO16
• 平均质量: 591.51592
• 单一同位素质量: 591.17993398
• SMILES: [C@@H]1([C@@H]([C@@H](CC(O1)(OC(=O)C)C(=O)OC)OC(=O)C)NC(=O)COC(=O)C)[C@@H](C(COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)C1(OC(=O)C)C[C@@H](OC(=O)C)[C@H]([C@@H](O1)[C@@H](C(OC(=O)C)COC(=O)C)OC(=O)C)NC(=O)COC(=O)C
• InChI: InChI=1S/C24H33NO16/c1-11(26)35-9-18(38-14(4)29)21(39-15(5)30)22-20(25-19(32)10-36-12(2)27)17(37-13(3)28)8-24(41-22,23(33)34-7)40-16(6)31/h17-18,20-22H,8-10H2,1-7H3,(H,25,32)/t17-,18?,20+,21+,22+,24?/m0/s1
• InChIKey: YVLNEPRLKNKBFL-DHKJWBDNSA-N

名称和登记号

名称

• IUPAC标准名: methyl (4S,5R,6R)-2,4-bis(acetyloxy)-5-[2-(acetyloxy)acetamido]-6-[(1S)-1,2,3-tris(acetyloxy)propyl]oxane-2-carboxylate
• IUPAC传统名: methyl (4S,5R,6R)-2,4-bis(acetyloxy)-5-[2-(acetyloxy)acetamido]-6-[(1S)-1,2,3-tris(acetyloxy)propyl]oxane-2-carboxylate
• 别名: 2,4,7,8,9-Pentaacetate-N-[(acetyloxy)acetyl]-neuraminic Acid Methyl Ester; 2,4,7,8,9-Pentaacetyl-D-N-acetylglycolylneuraminic Acid Methyl Ester

登记号

• CAS号: 118865-38-6
• PubChem SID: 164232176
• PubChem CID: 71751485

理论计算性质

• Acid pKa: 12.116012
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -1.5885391
• LogD (pH = 7.4): -1.5885464
• Log P: -1.588539
• 摩尔折射率: 125.1617 cm^3
• 极化性: 52.116444 Å^3
• 极化表面积: 222.43 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White Solid