4-({[(1Z)-7-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-8-{[(4-sulfamoylphenyl)amino]methylidene}-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-(propan-2-yl)-1,2-dihydronaphthalen-1-ylidene]methyl}amino)benzene-1-sulfonamide

• ChemBase编号: 190473
• 分子式: C42H42N4O10S2
• 平均质量: 826.93368
• 单一同位素质量: 826.23423556
• SMILES: C\1(=C\Nc2ccc(S(=O)(=O)N)cc2)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/Nc4ccc(S(=O)(=O)N)cc4)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\Nc2ccc(cc2)S(=O)(=O)N)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/Nc1ccc(cc1)S(=O)(=O)N)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C42H42N4O10S2/c1-19(2)31-27-15-21(5)33(39(49)35(27)29(37(47)41(31)51)17-45-23-7-11-25(12-8-23)57(43,53)54)34-22(6)16-28-32(20(3)4)42(52)38(48)30(36(28)40(34)50)18-46-24-9-13-26(14-10-24)58(44,55)56/h7-20,45-46,49-52H,1-6H3,(H2,43,53,54)(H2,44,55,56)/b29-17-,30-18-
• InChIKey: UWOSPUSBILRKLD-LZUTUTKMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246383
• PubChem CID: 5932504

理论计算性质

• Acid pKa: 7.4436555
• 质子受体: 12
• 质子供体: 8
• LogD (pH = 5.5): 5.846981
• LogD (pH = 7.4): 5.5434065
• Log P: 5.851875
• 摩尔折射率: 227.4782 cm^3
• 极化性: 86.73719 Å^3
• 极化表面积: 259.44 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: Derivatives & analogs of Natural Compounds