8-[(1E)-{[(2-hydroxyphenyl)methyl]imino}methyl]-3-methyl-5-(propan-2-yl)-2-{1,6,7-trihydroxy-8-[(1E)-{[(2-hydroxyphenyl)methyl]imino}methyl]-3-methyl-5-(propan-2-yl)naphthalen-2-yl}naphthalene-1,6,7-triol

• ChemBase编号: 180650
• 分子式: C44H44N2O8
• 平均质量: 728.82876
• 单一同位素质量: 728.30976638
• SMILES: c1(c2c(c3c(c(c(c(c3cc2C)C(C)C)O)O)/C=N/Cc2c(O)cccc2)O)c(c2c(c(c(c(c2cc1C)C(C)C)O)O)/C=N/Cc1c(O)cccc1)O
• Canonical SMILES: Cc1cc2c(C(C)C)c(O)c(c(c2c(c1c1c(C)cc2c(c1O)c(/C=N/Cc1ccccc1O)c(c(c2C(C)C)O)O)O)/C=N/Cc1ccccc1O)O
• InChI: InChI=1S/C44H44N2O8/c1-21(2)33-27-15-23(5)35(41(51)37(27)29(39(49)43(33)53)19-45-17-25-11-7-9-13-31(25)47)36-24(6)16-28-34(22(3)4)44(54)40(50)30(38(28)42(36)52)20-46-18-26-12-8-10-14-32(26)48/h7-16,19-22,47-54H,17-18H2,1-6H3/b45-19+,46-20+
• InChIKey: UHQLHGGJEYZGGG-DKFPTVNJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236560
• PubChem CID: 6529660

理论计算性质

• Acid pKa: 8.210958
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): 10.03355
• LogD (pH = 7.4): 9.9689
• Log P: 10.0343895
• 摩尔折射率: 214.7066 cm^3
• 极化性: 83.565414 Å^3
• 极化表面积: 186.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds