(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-(acetyloxy)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2R,3S)-3-phenyl-3-(phenylformamido)-2-[(triethylsilyl)oxy]propanoyl]oxy}-9-[(triethylsilyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate

• ChemBase编号: 162429
• 分子式: C57H77NO13Si2
• 平均质量: 1040.39118
• 单一同位素质量: 1039.49334459
• SMILES: C12=C([C@H](C[C@](C1(C)C)([C@H]([C@H]1[C@](C(=O)[C@@H]2O)([C@@H](C[C@@H]2[C@]1(CO2)OC(=O)C)O[Si](CC)(CC)CC)C)OC(=O)c1ccccc1)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O[Si](CC)(CC)CC)C
• Canonical SMILES: CC[Si](O[C@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O[Si](CC)(CC)CC)OC(=O)C)(CC)CC
• InChI: InChI=1S/C57H77NO13Si2/c1-12-72(13-2,14-3)70-42-33-43-56(35-66-43,69-37(8)59)48-50(68-52(63)40-31-25-20-26-32-40)57(65)34-41(36(7)44(54(57,9)10)46(60)49(61)55(42,48)11)67-53(64)47(71-73(15-4,16-5)17-6)45(38-27-21-18-22-28-38)58-51(62)39-29-23-19-24-30-39/h18-32,41-43,45-48,50,60,65H,12-17,33-35H2,1-11H3,(H,58,62)/t41-,42+,43+,45-,46+,47+,48-,50-,55+,56-,57+/m0/s1
• InChIKey: XEYAPYLENSHPRC-VZECWUOSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-(acetyloxy)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2R,3S)-3-phenyl-3-(phenylformamido)-2-[(triethylsilyl)oxy]propanoyl]oxy}-9-[(triethylsilyl)oxy]-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-2-yl benzoate
• IUPAC传统名: (1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-(acetyloxy)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2R,3S)-3-phenyl-3-(phenylformamido)-2-[(triethylsilyl)oxy]propanoyl]oxy}-9-[(triethylsilyl)oxy]-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-2-yl benzoate
• 别名: (αR,βS)-(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)oxy]-benzenepropanoic Acid β-(Benzoylamino)-α-[(triethylsilyl)oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl Ester; 2',7-Bis-O-(Triethylsilyl) 10-Desacetyl Paclitaxel

登记号

• CAS号: 155556-72-2
• PubChem SID: 162256564
• PubChem CID: 71314113

理论计算性质

• Acid pKa: 11.771782
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): 8.9835
• LogD (pH = 7.4): 8.983481
• Log P: 8.9835
• 摩尔折射率: 269.7196 cm^3
• 极化性: 110.73998 Å^3
• 极化表面积: 193.22 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: White Solid

详细说明

Toronto Research Chemicals - B585470

Protected Paclitaxel (P132500). An antineoplastic. Used in the study of structure and function of microtubles into tubulin. Paclitaxel is now used to treat patients with lung, ovarian, breast cancer, head and neck cancer, and advanced forms of Kaposi's sa

参考文献

• Letourneau, P.C., et al.: J. Cell Biol., 98, 1355 (1984)
• Manfredi, J.J., et al.: Pharmacol. Ther., 25, 83 (1984)
• Danesi, R., et al.: Mol. Pharmacol., 47, 1106 (1984)
• Markman, M., et al.: Expert. Opin. Pharmacother., 3, 755 (1984)
• Stone, G.W., et al.: