methyl (2R)-2-{[(2S,3R,4R,5S,6R)-2-(benzyloxy)-6-[(benzyloxy)methyl]-5-{[(2S,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-3-acetamidooxan-4-yl]oxy}propanoate

• ChemBase编号: 161368
• 分子式: C40H52N2O16
• 平均质量: 816.84468
• 单一同位素质量: 816.33168359
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@H](O[C@H]1COCc1ccccc1)OCc1ccccc1)NC(=O)C)O[C@H](C)C(=O)OC)NC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)[C@H](O[C@H]1[C@H](O[C@@H]2O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]2NC(=O)C)OC(=O)C)OC(=O)C)[C@H](COCc2ccccc2)O[C@@H]([C@H]1NC(=O)C)OCc1ccccc1)C
• InChI: InChI=1S/C40H52N2O16/c1-22(38(48)49-7)53-36-32(41-23(2)43)39(52-19-29-16-12-9-13-17-29)56-30(20-50-18-28-14-10-8-11-15-28)35(36)58-40-33(42-24(3)44)37(55-27(6)47)34(54-26(5)46)31(57-40)21-51-25(4)45/h8-17,22,30-37,39-40H,18-21H2,1-7H3,(H,41,43)(H,42,44)/t22-,30-,31-,32-,33-,34-,35-,36-,37-,39+,40+/m1/s1
• InChIKey: RLSDBRZQCILWEC-SFTAMQMRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-{[(2S,3R,4R,5S,6R)-2-(benzyloxy)-6-[(benzyloxy)methyl]-5-{[(2S,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-3-acetamidooxan-4-yl]oxy}propanoate
• IUPAC传统名: methyl (2R)-2-{[(2S,3R,4R,5S,6R)-2-(benzyloxy)-6-[(benzyloxy)methyl]-5-{[(2S,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-3-acetamidooxan-4-yl]oxy}propanoate
• 别名: Benzyl 4-O-(2-Acetamido-2-deoxy-3,4,6-Tri-O-acetyl-β-D-glucopyranosl)-N-acetyl-α-D-muramic Acid Methyl Ester

登记号

• PubChem SID: 162255503
• PubChem CID: 14284252

理论计算性质

• Acid pKa: 11.894306
• 质子受体: 12
• 质子供体: 2
• LogD (pH = 5.5): 1.6148977
• LogD (pH = 7.4): 1.614886
• Log P: 1.6148983
• 摩尔折射率: 196.8202 cm^3
• 极化性: 79.93494 Å^3
• 极化表面积: 218.78 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 208-210°C