(2R,3S,4S,5R,6R)-2-(4-nitrophenoxy)-3,5-bis[(4-oxopentanoyl)oxy]-6-({[(2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-4-yl 4-oxopentanoate

• ChemBase编号: 175386
• 分子式: C41H51NO23
• 平均质量: 925.83654
• 单一同位素质量: 925.2851869
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])OC(=O)CCC(=O)C)OC(=O)CCC(=O)C)OC(=O)CCC(=O)C
• Canonical SMILES: CC(=O)CCC(=O)O[C@@H]1[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)O[C@@H]([C@H]([C@H]1OC(=O)CCC(=O)C)OC(=O)CCC(=O)C)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C41H51NO23/c1-20(43)8-15-31(50)63-35-30(19-56-40-38(59-26(7)49)36(58-25(6)48)34(57-24(5)47)29(61-40)18-55-23(4)46)62-41(60-28-13-11-27(12-14-28)42(53)54)39(65-33(52)17-10-22(3)45)37(35)64-32(51)16-9-21(2)44/h11-14,29-30,34-41H,8-10,15-19H2,1-7H3/t29-,30-,34-,35-,36+,37+,38+,39+,40+,41+/m1/s1
• InChIKey: JCUVMUSORWEPFT-RSWZPHAZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6R)-2-(4-nitrophenoxy)-3,5-bis[(4-oxopentanoyl)oxy]-6-({[(2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-4-yl 4-oxopentanoate
• IUPAC传统名: (2R,3S,4S,5R,6R)-2-(4-nitrophenoxy)-3,5-bis[(4-oxopentanoyl)oxy]-6-({[(2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-4-yl 4-oxopentanoate
• 别名: 4-Nitrophenyl 6-O-(2,3,4,6-Tetraacetyl-α-D-mannopyranosyl)-2,3,4-tri-O-levulinoyl-α-D-mannopyranoside

登记号

• PubChem SID: 164231296
• PubChem CID: 71751104

理论计算性质

• Acid pKa: 17.032919
• 质子受体: 16
• 质子供体: 0
• LogD (pH = 5.5): 1.1221036
• LogD (pH = 7.4): 1.1221036
• Log P: 1.1221036
• 摩尔折射率: 207.315 cm^3
• 极化性: 84.25461 Å^3
• 极化表面积: 318.05 Å^2
• 可自由旋转的化学键: 30
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Foam