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

• ChemBase编号: 184312
• 分子式: C42H42N4O6
• 平均质量: 698.80608
• 单一同位素质量: 698.31043508
• 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/c1ncc(cc1)C)O)c2O)C)/C=N/c1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)/N=C/c1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(/C=N/c1ccc(cn1)C)c(c(c2C(C)C)O)O)C(C)C
• InChI: InChI=1S/C42H42N4O6/c1-19(2)31-25-13-23(7)33(39(49)35(25)27(37(47)41(31)51)17-45-29-11-9-21(5)15-43-29)34-24(8)14-26-32(20(3)4)42(52)38(48)28(36(26)40(34)50)18-46-30-12-10-22(6)16-44-30/h9-20,47-52H,1-8H3/b45-17+,46-18+
• InChIKey: HEROADPROLMKRK-YDTATPIBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240222
• PubChem CID: 6516436

理论计算性质

• Acid pKa: 7.771266
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 10.821384
• LogD (pH = 7.4): 10.652743
• Log P: 10.823829
• 摩尔折射率: 211.4988 cm^3
• 极化性: 80.39004 Å^3
• 极化表面积: 171.88 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

• 分类: Derivatives & analogs of Natural Compounds