2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexanal

• ChemBase编号: 104479
• 分子式: C18H32O16
• 平均质量: 504.43708
• 单一同位素质量: 504.16903494
• SMILES: OCC(O)C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(O)C(O)C=O
• Canonical SMILES: OCC(C(C(C(C=O)O)O)OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O)O
• InChI: InChI=1S/C18H32O16/c19-1-5(22)9(24)16(6(23)2-20)34-18-15(30)13(28)11(26)8(33-18)4-31-17-14(29)12(27)10(25)7(3-21)32-17/h1,5-18,20-30H,2-4H2
• InChIKey: ZCLAHGAZPPEVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexanal
• IUPAC传统名: 2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexanal
• 别名: PANOSE MIXED ISOMER

登记号

• CAS号: 33401-87-5
• EC号: 251-500-2
• PubChem SID: 162093085
• PubChem CID: 4047280

理论计算性质

• Acid pKa: 11.549234
• 质子受体: 16
• 质子供体: 11
• LogD (pH = 5.5): -7.110032
• LogD (pH = 7.4): -7.1100626
• Log P: -7.110032
• 摩尔折射率: 102.1722 cm^3
• 极化性: 42.88 Å^3
• 极化表面积: 276.52 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)

详细说明

MP Biomedicals - 02156054

Mixed Isomers