(2R)-3-{[(2R,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase编号: 169044
• 分子式: C44H51NO22
• 平均质量: 945.86924
• 单一同位素质量: 945.29027228
• 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]1COC(=O)C)OC[C@@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](OC[C@H](C(=O)O)NC(=O)OCC2c3ccccc3c3c2cccc3)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C44H51NO22/c1-20(46)56-18-33-35(60-22(3)48)37(61-23(4)49)40(64-26(7)52)43(66-33)67-36-34(19-57-21(2)47)65-42(39(63-25(6)51)38(36)62-24(5)50)58-17-32(41(53)54)45-44(55)59-16-31-29-14-10-8-12-27(29)28-13-9-11-15-30(28)31/h8-15,31-40,42-43H,16-19H2,1-7H3,(H,45,55)(H,53,54)/t32-,33-,34-,35+,36-,37+,38+,39-,40-,42-,43+/m1/s1
• InChIKey: PEDLHTCZTNWMIO-KKEOFIBTSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-{[(2R,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC传统名: (2R)-3-{[(2R,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• 别名: N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-O-[2,3,6-tri-O-acetyl-4-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl)-β-D-glucopyranosyl]-L-serine; Hepta-O-acetyl-β-D-lactosyl-Fmoc-Ser; N-(9-Fluorenylmethoxycarbonyl)-O-(2,3,6,2',3',4',6'-hepta-O-acetyl-β-D-lactosyl)-L-serine

登记号

• CAS号: 169275-84-7
• PubChem SID: 162263176
• PubChem CID: 71316788

理论计算性质

• Acid pKa: 3.3035014
• 质子受体: 14
• 质子供体: 2
• LogD (pH = 5.5): -0.63491815
• LogD (pH = 7.4): -1.8807437
• Log P: 1.5446137
• 摩尔折射率: 215.0079 cm^3
• 极化性: 89.04875 Å^3
• 极化表面积: 296.65 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White to Pale Pink
• 熔点: 102-104°C

安全信息

• 保存条件: -20°C Freezer