3-(methanesulfonylsulfanyl)-N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]propanamide

• ChemBase编号: 164945
• 分子式: C24H29NO8S2
• 平均质量: 523.61896
• 单一同位素质量: 523.13345889
• SMILES: c1c(c(c(c2c1CC[C@@H](c1c2ccc(c(=O)c1)OC)NC(=O)CCSS(=O)(=O)C)OC)OC)OC
• Canonical SMILES: COc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)CCSS(=O)(=O)C
• InChI: InChI=1S/C24H29NO8S2/c1-30-19-9-7-15-16(13-18(19)26)17(25-21(27)10-11-34-35(5,28)29)8-6-14-12-20(31-2)23(32-3)24(33-4)22(14)15/h7,9,12-13,17H,6,8,10-11H2,1-5H3,(H,25,27)/t17-/m0/s1
• InChIKey: KZMCZFBQMMHSRF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylsulfanyl)-N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]propanamide
• IUPAC传统名: 3-(methanesulfonylsulfanyl)-N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]propanamide
• 别名: Colchicine Methanethiosulfonate

登记号

• CAS号: 1217821-52-7
• PubChem SID: 162259079
• PubChem CID: 29976389

理论计算性质

• Acid pKa: 14.720275
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.3128611
• LogD (pH = 7.4): 1.3128616
• Log P: 1.3128616
• 摩尔折射率: 137.0286 cm^3
• 极化性: 52.7565 Å^3
• 极化表面积: 117.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMF; DMSO; Ethanol; Ethyl Acetate; Methanol
• 外观: Light Yellow Solid
• 熔点: 119-120°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C640030

The methanethiosulfonate derfivative of Colchicine (C640000), 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 norma

参考文献

• Lunduena, R.F., et al.: Curr. Opin. Cell Biol., 4, 53 (1992)
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• 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