8-[(E)-N-(3,4-dimethylphenyl)carboximidoyl]-2-{8-[(E)-N-(3,4-dimethylphenyl)carboximidoyl]-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl}-3-methyl-5-(propan-2-yl)naphthalene-1,6,7-triol

• ChemBase编号: 187597
• 分子式: C46H48N2O6
• 平均质量: 724.88312
• 单一同位素质量: 724.35123727
• SMILES: c1(c2c(c(c(c1O)O)C(C)C)cc(c(c1c(c3c(c(c(c(c3cc1C)C(C)C)O)O)/C=N/c1cc(c(cc1)C)C)O)c2O)C)/C=N/c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc2c(C(C)C)c(O)c(c(c2c(c1c1c(C)cc2c(c1O)c(/C=N/c1ccc(c(c1)C)C)c(c(c2C(C)C)O)O)O)/C=N/c1ccc(c(c1)C)C)O
• InChI: InChI=1S/C46H48N2O6/c1-21(2)35-31-17-27(9)37(43(51)39(31)33(41(49)45(35)53)19-47-29-13-11-23(5)25(7)15-29)38-28(10)18-32-36(22(3)4)46(54)42(50)34(40(32)44(38)52)20-48-30-14-12-24(6)26(8)16-30/h11-22,49-54H,1-10H3/b47-19+,48-20+
• InChIKey: VZYVWMADXBCGEY-ZWPMETIMSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(E)-N-(3,4-dimethylphenyl)carboximidoyl]-2-{8-[(E)-N-(3,4-dimethylphenyl)carboximidoyl]-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl}-3-methyl-5-(propan-2-yl)naphthalene-1,6,7-triol
• IUPAC传统名: 8-[(E)-N-(3,4-dimethylphenyl)carboximidoyl]-2-{8-[(E)-N-(3,4-dimethylphenyl)carboximidoyl]-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalen-2-yl}-5-isopropyl-3-methylnaphthalene-1,6,7-triol

登记号

• PubChem SID: 164243507
• PubChem CID: 5937259

理论计算性质

• Acid pKa: 7.7885942
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 13.094652
• LogD (pH = 7.4): 12.932233
• Log P: 13.097101
• 摩尔折射率: 225.268 cm^3
• 极化性: 85.76207 Å^3
• 极化表面积: 146.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds