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

• ChemBase编号: 175163
• 分子式: C48H51NO16
• 平均质量: 897.91564
• 单一同位素质量: 897.32078456
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-])OC(=O)CCC(=O)C)OC(=O)CCC(=O)C)OC(=O)CCC(=O)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1OC(=O)CCC(=O)C)OC(=O)CCC(=O)C)OC(=O)CCC(=O)C
• InChI: InChI=1S/C48H51NO16/c1-30(50)11-26-41(53)63-44-40(29-60-48(33-9-7-6-8-10-33,34-14-20-37(58-4)21-15-34)35-16-22-38(59-5)23-17-35)62-47(61-39-24-18-36(19-25-39)49(56)57)46(65-43(55)28-13-32(3)52)45(44)64-42(54)27-12-31(2)51/h6-10,14-25,40,44-47H,11-13,26-29H2,1-5H3/t40-,44-,45+,46+,47+/m1/s1
• InChIKey: GPRPWEQTBLFQAI-CQRNDSOLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164231073
• PubChem CID: 71307237

理论计算性质

• Acid pKa: 17.032919
• 质子受体: 13
• 质子供体: 0
• LogD (pH = 5.5): 6.613177
• LogD (pH = 7.4): 6.613177
• Log P: 6.613177
• 摩尔折射率: 231.0235 cm^3
• 极化性: 90.48979 Å^3
• 极化表面积: 222.08 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; Ethyl Acetate; Methanol
• 外观: White Foam