2-({1-[(E)-[(2,4-dihydroxynaphthalen-1-yl)methylidene]amino]-3-{2-[(E)-[(2,4-dihydroxynaphthalen-1-yl)methylidene]amino]-1-hydroxyethoxy}-4-hydroxybutan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl acetate

• ChemBase编号: 192638
• 分子式: C36H40N2O14
• 平均质量: 724.7078
• 单一同位素质量: 724.24795397
• SMILES: C1(C(C(OC(C1O)CO)OC(C(OC(C/N=C/c1c2c(c(cc1O)O)cccc2)O)CO)C/N=C/c1c2c(c(cc1O)O)cccc2)O)OC(=O)C
• Canonical SMILES: OCC(C(OC1OC(CO)C(C(C1O)OC(=O)C)O)C/N=C/c1c(O)cc(c2c1cccc2)O)OC(C/N=C/c1c(O)cc(c2c1cccc2)O)O
• InChI: InChI=1S/C36H40N2O14/c1-18(41)49-35-33(47)31(17-40)52-36(34(35)48)51-29(14-37-12-23-19-6-2-4-8-21(19)25(42)10-27(23)44)30(16-39)50-32(46)15-38-13-24-20-7-3-5-9-22(20)26(43)11-28(24)45/h2-13,29-36,39-40,42-48H,14-17H2,1H3/b37-12+,38-13+
• InChIKey: ACAUDGRSLSGXKT-GNJVXIHXSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(E)-[(2,4-dihydroxynaphthalen-1-yl)methylidene]amino]-3-{2-[(E)-[(2,4-dihydroxynaphthalen-1-yl)methylidene]amino]-1-hydroxyethoxy}-4-hydroxybutan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl acetate
• IUPAC传统名: 2-({1-[(E)-[(2,4-dihydroxynaphthalen-1-yl)methylidene]amino]-3-{2-[(E)-[(2,4-dihydroxynaphthalen-1-yl)methylidene]amino]-1-hydroxyethoxy}-4-hydroxybutan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl acetate

登记号

• PubChem SID: 164248548
• PubChem CID: 16397882

理论计算性质

• Acid pKa: 8.220679
• 质子受体: 15
• 质子供体: 9
• LogD (pH = 5.5): 1.2460259
• LogD (pH = 7.4): 1.3695736
• Log P: 1.4357592
• 摩尔折射率: 183.6098 cm^3
• 极化性: 73.55614 Å^3
• 极化表面积: 260.78 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