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

• ChemBase编号: 183173
• 分子式: C60H76N2O8
• 平均质量: 953.25404
• 单一同位素质量: 952.5601674
• SMILES: C\1(=C\Nc2ccc(cc2)OCCCCCCCCC)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/Nc4ccc(cc4)OCCCCCCCCC)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CCCCCCCCCOc1ccc(cc1)N/C=C/1\C(=O)C(=C(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)/C(=C/Nc1ccc(cc1)OCCCCCCCCC)/C(=O)C(=C2C(C)C)O)C(C)C)O
• InChI: InChI=1S/C60H76N2O8/c1-9-11-13-15-17-19-21-31-69-43-27-23-41(24-28-43)61-35-47-53-45(49(37(3)4)59(67)55(47)63)33-39(7)51(57(53)65)52-40(8)34-46-50(38(5)6)60(68)56(64)48(54(46)58(52)66)36-62-42-25-29-44(30-26-42)70-32-22-20-18-16-14-12-10-2/h23-30,33-38,61-62,65-68H,9-22,31-32H2,1-8H3/b47-35-,48-36-
• InChIKey: GPLVMZRPJVIVLJ-JZHLPYHCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239083
• PubChem CID: 6302665

理论计算性质

• Acid pKa: 7.4588165
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 15.413228
• LogD (pH = 7.4): 15.11978
• Log P: 15.417955
• 摩尔折射率: 289.846 cm^3
• 极化性: 110.71984 Å^3
• 极化表面积: 157.58 Å^2
• 可自由旋转的化学键: 24
• 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