(1Z)-1-{[(furan-2-ylmethyl)amino]methylidene}-7-[(8Z)-8-{[(furan-2-ylmethyl)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: 183939
• 分子式: C40H40N2O8
• 平均质量: 676.7542
• 单一同位素质量: 676.27846625
• SMILES: C\1(=C\NCc2occc2)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/NCc4occc4)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\NCc2ccco2)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/NCc1ccco1)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C40H40N2O8/c1-19(2)29-25-13-21(5)31(37(45)33(25)27(35(43)39(29)47)17-41-15-23-9-7-11-49-23)32-22(6)14-26-30(20(3)4)40(48)36(44)28(34(26)38(32)46)18-42-16-24-10-8-12-50-24/h7-14,17-20,41-42,45-48H,15-16H2,1-6H3/b27-17-,28-18-
• InChIKey: CCZGPBKTHZJBCW-HJTNQMAYSA-N

名称和登记号

名称

• IUPAC标准名: (1Z)-1-{[(furan-2-ylmethyl)amino]methylidene}-7-[(8Z)-8-{[(furan-2-ylmethyl)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-{[(furan-2-ylmethyl)amino]methylidene}-7-[(8Z)-8-{[(furan-2-ylmethyl)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: 164239849
• PubChem CID: 5358145

理论计算性质

• Acid pKa: 7.4544487
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 6.926597
• LogD (pH = 7.4): 6.6296954
• Log P: 6.931448
• 摩尔折射率: 194.0526 cm^3
• 极化性: 73.5761 Å^3
• 极化表面积: 165.4 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: Rare Derivatives of Natural Compounds