3,5-dihydroxy-2-[(4-hydroxy-3-{1-hydroxy-2-[(E)-(phenylmethylidene)amino]ethoxy}-1-[(E)-(phenylmethylidene)amino]butan-2-yl)oxy]-6-(hydroxymethyl)oxan-4-yl acetate

• ChemBase编号: 192569
• 分子式: C28H36N2O10
• 平均质量: 560.59284
• 单一同位素质量: 560.23699536
• SMILES: C1(C(C(OC(C1O)CO)OC(C(OC(C/N=C/c1ccccc1)O)CO)C/N=C/c1ccccc1)O)OC(=O)C
• Canonical SMILES: OCC(C(OC1OC(CO)C(C(C1O)OC(=O)C)O)C/N=C/c1ccccc1)OC(C/N=C/c1ccccc1)O
• InChI: InChI=1S/C28H36N2O10/c1-18(33)37-27-25(35)23(17-32)40-28(26(27)36)39-21(14-29-12-19-8-4-2-5-9-19)22(16-31)38-24(34)15-30-13-20-10-6-3-7-11-20/h2-13,21-28,31-32,34-36H,14-17H2,1H3/b29-12+,30-13+
• InChIKey: SAJBTPYMRMLKDV-GTBNVNCYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dihydroxy-2-[(4-hydroxy-3-{1-hydroxy-2-[(E)-(phenylmethylidene)amino]ethoxy}-1-[(E)-(phenylmethylidene)amino]butan-2-yl)oxy]-6-(hydroxymethyl)oxan-4-yl acetate
• IUPAC传统名: 3,5-dihydroxy-2-[(4-hydroxy-3-{1-hydroxy-2-[(E)-(phenylmethylidene)amino]ethoxy}-1-[(E)-(phenylmethylidene)amino]butan-2-yl)oxy]-6-(hydroxymethyl)oxan-4-yl acetate

登记号

• PubChem SID: 164248479
• PubChem CID: 3807508

理论计算性质

• Acid pKa: 11.6852255
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): 0.1176296
• LogD (pH = 7.4): 0.6598929
• Log P: 0.67106694
• 摩尔折射率: 142.7858 cm^3
• 极化性: 56.15949 Å^3
• 极化表面积: 179.86 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Polymer
• 分类: Rare Derivatives of Natural Compounds