(1Z)-1-[(2-benzylhydrazin-1-yl)methylidene]-7-[(8Z)-8-[(2-benzylhydrazin-1-yl)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: 182619
• 分子式: C44H46N4O6
• 平均质量: 726.85924
• 单一同位素质量: 726.34173521
• SMILES: C\1(=C\NNCc2ccccc2)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/NNCc4ccccc4)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\NNCc2ccccc2)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/NNCc1ccccc1)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C44H46N4O6/c1-23(2)33-29-17-25(5)35(41(51)37(29)31(39(49)43(33)53)21-47-45-19-27-13-9-7-10-14-27)36-26(6)18-30-34(24(3)4)44(54)40(50)32(38(30)42(36)52)22-48-46-20-28-15-11-8-12-16-28/h7-18,21-24,45-48,51-54H,19-20H2,1-6H3/b31-21-,32-22-
• InChIKey: KLMNRCMSWIASNP-RYJWMXFHSA-N

名称和登记号

名称

• IUPAC标准名: (1Z)-1-[(2-benzylhydrazin-1-yl)methylidene]-7-[(8Z)-8-[(2-benzylhydrazin-1-yl)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-benzylhydrazin-1-yl)methylidene]-7-[(8Z)-8-[(2-benzylhydrazin-1-yl)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: 164238529
• PubChem CID: 5874817

理论计算性质

• Acid pKa: 7.4542747
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): 7.9157853
• LogD (pH = 7.4): 7.721801
• Log P: 8.023835
• 摩尔折射率: 258.3304 cm^3
• 极化性: 82.72863 Å^3
• 极化表面积: 163.18 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: Rare Derivatives of Natural Compounds