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

• ChemBase编号: 175637
• 分子式: C46H68O26
• 平均质量: 1037.01652
• 单一同位素质量: 1036.3998823
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OCCCCCCCC)OC(=O)C)O[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCCCCCCCO[C@@H]1O[C@@H](CO[C@H]2O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)O[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
• InChI: InChI=1S/C46H68O26/c1-12-13-14-15-16-17-18-57-44-42(67-30(10)55)40(72-46-43(68-31(11)56)39(65-28(8)53)36(62-25(5)50)33(71-46)20-59-23(3)48)37(63-26(6)51)34(69-44)21-60-45-41(66-29(9)54)38(64-27(7)52)35(61-24(4)49)32(70-45)19-58-22(2)47/h32-46H,12-21H2,1-11H3/t32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44-,45+,46-/m1/s1
• InChIKey: ACRCLEWOGJIPPL-LLCOUGLLSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5S,6R)-3,5-bis(acetyloxy)-6-(octyloxy)-4-{[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methoxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5S,6R)-3,5-bis(acetyloxy)-6-(octyloxy)-4-{[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methoxy}oxan-2-yl]methyl acetate
• 别名: n-Octyl-2,4-O-diacetyl 3,6-Di-O-(2,3,4,6-O-tetraacetyl-α-D-mannopyranosyl)-β-D-mannopyranoside

登记号

• PubChem SID: 164231547
• PubChem CID: 71751208

理论计算性质

• 质子受体: 16
• 质子供体: 0
• LogD (pH = 5.5): 1.6823437
• LogD (pH = 7.4): 1.6823437
• Log P: 1.6823437
• 摩尔折射率: 229.2938 cm^3
• 极化性: 95.86 Å^3
• 极化表面积: 318.38 Å^2
• 可自由旋转的化学键: 35
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Brown Oil