2,2,2-trifluoro-N-[(10S)-14-hydroxy-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 179055
• 分子式: C21H20F3NO6
• 平均质量: 439.3818096
• 单一同位素质量: 439.12427203
• SMILES: c1c(c(c(c2c1CC[C@@H](c1c2ccc(c(=O)c1)O)NC(=O)C(F)(F)F)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)NC(=O)C(F)(F)F)O
• InChI: InChI=1S/C21H20F3NO6/c1-29-16-8-10-4-6-13(25-20(28)21(22,23)24)12-9-15(27)14(26)7-5-11(12)17(10)19(31-3)18(16)30-2/h5,7-9,13H,4,6H2,1-3H3,(H,25,28)(H,26,27)/t13-/m0/s1
• InChIKey: GZXFPMJSKAABTM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-[(10S)-14-hydroxy-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide
• IUPAC传统名: 2,2,2-trifluoro-N-[(10S)-14-hydroxy-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide
• 别名: 2,2,2-Trifluoro-N-[(7S)-5,6,7,9-tetrahydro-10-hydroxy-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-7-yl]acetamide; (S)-2,2,2-Trifluoro-N-(5,6,7,9-tetrahydro-10-hydroxy-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-7-yl)acetamide; N-Trifluoroacetyl Deacetylcolchiceine

登记号

• CAS号: 71295-34-6
• PubChem SID: 164234965
• PubChem CID: 453133

理论计算性质

• LogD (pH = 5.5): 2.3215656
• LogD (pH = 7.4): 1.610152
• Log P: 2.48149
• 摩尔折射率: 107.6346 cm^3
• 极化性: 39.19393 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 5.77322
• 质子受体: 6
• 质子供体: 2

分子性质

理化性质

• 溶解度: Chloroform; Dichlormethane; DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 166-168°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T787015

An antimitotic agent that disrupts microtubles by binding to tubulin and preventing its polymerization. Stimulates the intrinsic GTPase activity of tubulin. Induces apoptosis in several normal and tumor cell lines and activates the JNK/SAPK signaling pa

参考文献

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• Ceccatelli, S., et al.: Neuroreport, 8, 3779 (1992)
• Want, T.H., et al.: J. Biol. Chem., 273, 4928 (1992)
• Andreu, J.M., et al.: Biochemistry, 37, 8356 (1992)
• Jordan, A., et al.: Med. Res. Rev