(1Z)-1-{[(3,5-di-tert-butyl-4-hydroxyphenyl)amino]methylidene}-7-[(8Z)-8-{[(3,5-di-tert-butyl-4-hydroxyphenyl)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: 182278
• 分子式: C58H72N2O8
• 平均质量: 925.20088
• 单一同位素质量: 924.52886727
• SMILES: C\1(=C\Nc2cc(c(c(C(C)(C)C)c2)O)C(C)(C)C)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/Nc4cc(c(c(C(C)(C)C)c4)O)C(C)(C)C)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\Nc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/Nc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C58H72N2O8/c1-27(2)41-33-19-29(5)43(51(65)45(33)35(47(61)53(41)67)25-59-31-21-37(55(7,8)9)49(63)38(22-31)56(10,11)12)44-30(6)20-34-42(28(3)4)54(68)48(62)36(46(34)52(44)66)26-60-32-23-39(57(13,14)15)50(64)40(24-32)58(16,17)18/h19-28,59-60,63-68H,1-18H3/b35-25-,36-26-
• InChIKey: PKWWCBPJIAJTFT-SDURLSCFSA-N

名称和登记号

名称

• IUPAC标准名: (1Z)-1-{[(3,5-di-tert-butyl-4-hydroxyphenyl)amino]methylidene}-7-[(8Z)-8-{[(3,5-di-tert-butyl-4-hydroxyphenyl)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-{[(3,5-di-tert-butyl-4-hydroxyphenyl)amino]methylidene}-7-[(8Z)-8-{[(3,5-di-tert-butyl-4-hydroxyphenyl)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: 164238188
• PubChem CID: 6061108

理论计算性质

• Acid pKa: 7.4457283
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): 14.208028
• LogD (pH = 7.4): 13.905878
• Log P: 14.212908
• 摩尔折射率: 281.7878 cm^3
• 极化性: 106.56345 Å^3
• 极化表面积: 179.58 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