(1Z)-1-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methylidene)-7-[(8Z)-8-({[2-(3,4-dimethoxyphenyl)ethyl]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: 183575
• 分子式: C50H56N2O10
• 平均质量: 844.98704
• 单一同位素质量: 844.393496
• SMILES: C\1(=C\NCCc2cc(c(cc2)OC)OC)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/NCCc4cc(c(cc4)OC)OC)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: COc1cc(CCN/C=C/2\C(=O)C(=C(c3c2c(O)c(c(c3)C)c2c(C)cc3c(c2O)/C(=C/NCCc2ccc(c(c2)OC)OC)/C(=O)C(=C3C(C)C)O)C(C)C)O)ccc1OC
• InChI: InChI=1S/C50H56N2O10/c1-25(2)39-31-19-27(5)41(47(55)43(31)33(45(53)49(39)57)23-51-17-15-29-11-13-35(59-7)37(21-29)61-9)42-28(6)20-32-40(26(3)4)50(58)46(54)34(44(32)48(42)56)24-52-18-16-30-12-14-36(60-8)38(22-30)62-10/h11-14,19-26,51-52,55-58H,15-18H2,1-10H3/b33-23-,34-24-
• InChIKey: KXCCPUJITGZBSJ-DQWRGTGXSA-N

名称和登记号

名称

• IUPAC标准名: (1Z)-1-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methylidene)-7-[(8Z)-8-({[2-(3,4-dimethoxyphenyl)ethyl]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-(3,4-dimethoxyphenyl)ethyl]amino}methylidene)-7-[(8Z)-8-({[2-(3,4-dimethoxyphenyl)ethyl]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: 164239485
• PubChem CID: 5930558

理论计算性质

• Acid pKa: 7.469012
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): 8.750119
• LogD (pH = 7.4): 8.4653845
• Log P: 8.757592
• 摩尔折射率: 244.6336 cm^3
• 极化性: 93.455315 Å^3
• 极化表面积: 176.04 Å^2
• 可自由旋转的化学键: 14
• 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