(1Z)-1-{[(2,5-dimethoxyphenyl)amino]methylidene}-7-[(8Z)-8-{[(2,5-dimethoxyphenyl)amino]methylidene}-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one

• ChemBase编号: 184678
• 分子式: C46H48N2O10
• 平均质量: 788.88072
• 单一同位素质量: 788.33089575
• SMILES: C\1(=C\Nc2cc(ccc2OC)OC)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/Nc4cc(ccc4OC)OC)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: COc1ccc(cc1N/C=C/1\C(=O)C(=C(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)/C(=C/Nc1cc(OC)ccc1OC)/C(=O)C(=C2C(C)C)O)C(C)C)O)OC
• InChI: InChI=1S/C46H48N2O10/c1-21(2)35-27-15-23(5)37(43(51)39(27)29(41(49)45(35)53)19-47-31-17-25(55-7)11-13-33(31)57-9)38-24(6)16-28-36(22(3)4)46(54)42(50)30(40(28)44(38)52)20-48-32-18-26(56-8)12-14-34(32)58-10/h11-22,47-48,51-54H,1-10H3/b29-19-,30-20-
• InChIKey: JKUFNLRZNPQIOW-NAZWXXJZSA-N

名称和登记号

名称

• IUPAC标准名: (1Z)-1-{[(2,5-dimethoxyphenyl)amino]methylidene}-7-[(8Z)-8-{[(2,5-dimethoxyphenyl)amino]methylidene}-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one
• IUPAC传统名: (1Z)-1-{[(2,5-dimethoxyphenyl)amino]methylidene}-7-[(8Z)-8-{[(2,5-dimethoxyphenyl)amino]methylidene}-1,6-dihydroxy-5-isopropyl-3-methyl-7-oxonaphthalen-2-yl]-3,8-dihydroxy-4-isopropyl-6-methylnaphthalen-2-one

登记号

• PubChem SID: 164240588
• PubChem CID: 16396051

理论计算性质

• Acid pKa: 7.451539
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): 8.004323
• LogD (pH = 7.4): 7.706086
• Log P: 8.009129
• 摩尔折射率: 229.0152 cm^3
• 极化性: 86.24502 Å^3
• 极化表面积: 176.04 Å^2
• 可自由旋转的化学键: 10
• 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