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

• ChemBase编号: 191695
• 分子式: C36H40N2O12
• 平均质量: 692.709
• 单一同位素质量: 692.25812473
• SMILES: C1(C(C(OC(C1O)CO)OC(C(OC(C/N=C/c1c2c(c(cc1)O)cccc2)O)CO)C/N=C/c1c2c(c(cc1)O)cccc2)O)OC(=O)C
• Canonical SMILES: OCC(C(OC1OC(CO)C(C(C1O)OC(=O)C)O)C/N=C/c1ccc(c2c1cccc2)O)OC(C/N=C/c1ccc(c2c1cccc2)O)O
• InChI: InChI=1S/C36H40N2O12/c1-20(41)47-35-33(45)31(19-40)50-36(34(35)46)49-29(16-37-14-21-10-12-27(42)25-8-4-2-6-23(21)25)30(18-39)48-32(44)17-38-15-22-11-13-28(43)26-9-5-3-7-24(22)26/h2-15,29-36,39-40,42-46H,16-19H2,1H3/b37-14+,38-15+
• InChIKey: OLPZZBWHABRAJU-FORRVPSXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247605
• PubChem CID: 16397711

理论计算性质

• Acid pKa: 8.565369
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): 1.4815252
• LogD (pH = 7.4): 2.0023603
• Log P: 2.0428898
• 摩尔折射率: 179.648 cm^3
• 极化性: 72.28856 Å^3
• 极化表面积: 220.32 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