[(2S,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1R,3R,4R,5S,6S)-4-(acetyloxy)-1,6-dihydroxy-7-methyl-3-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-2-oxabicyclo[4.1.0]heptan-5-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 801103
• 分子式: C38H52O25
• 平均质量: 908.80448
• 单一同位素质量: 908.27976716
• SMILES: O(C[C@H]1O[C@@]2(O)[C@@](O)([C@@H](O[C@@H]3O[C@@H](COC(=O)C)[C@@H]([C@H]([C@H]3OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]1OC(=O)C)C2C)[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](OC[C@H]2O[C@]3(O)C([C@@]3([C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@@H](COC(=O)C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C38H52O25/c1-14-37(48)34(62-36-33(59-23(10)47)31(57-21(8)45)28(54-18(5)42)25(61-36)12-51-16(3)40)29(55-19(6)43)26(63-38(14,37)49)13-52-35-32(58-22(9)46)30(56-20(7)44)27(53-17(4)41)24(60-35)11-50-15(2)39/h14,24-36,48-49H,11-13H2,1-10H3/t14?,24-,25-,26+,27-,28-,29+,30+,31+,32+,33+,34-,35+,36-,37-,38+/m0/s1
• InChIKey: SKFCHTHZOYYUSW-IKPWILRHSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1R,3R,4R,5S,6S)-4-(acetyloxy)-1,6-dihydroxy-7-methyl-3-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-2-oxabicyclo[4.1.0]heptan-5-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2S,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1R,3R,4R,5S,6S)-4-(acetyloxy)-1,6-dihydroxy-7-methyl-3-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-2-oxabicyclo[4.1.0]heptan-5-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 4-O-ACETYL-3,6-DI-O-(2,3,4,6-TETRA-O-ACETYL-A-D-MANNOPYRANOSYL)-1,2-ETHYLIDENE-B-D-MANNOPYRANOSE

登记号

• CAS号: 230953-17-0

理论计算性质

• Acid pKa: 10.7295475
• 质子受体: 16
• 质子供体: 2
• LogD (pH = 5.5): -1.8730787
• LogD (pH = 7.4): -1.8732792
• Log P: -1.8730761
• 摩尔折射率: 190.2167 cm^3
• 极化性: 80.3767 Å^3
• 极化表面积: 323.31 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%