(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-[(3-oxobutanoyl)oxy]-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: 158963
• 分子式: C61H81NO15Si2
• 平均质量: 1124.46454
• 单一同位素质量: 1123.51447396
• SMILES: C12=C([C@H](C[C@](C1(C)C)([C@H]([C@H]1[C@](C(=O)[C@@H]2OC(=O)CC(=O)C)([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)OC(=O)CC(=O)C)C)O[Si](CC)(CC)CC)OC(=O)C)(CC)CC
• InChI: InChI=1S/C61H81NO15Si2/c1-13-78(14-2,15-3)76-45-35-46-60(37-71-46,75-40(9)64)52-54(74-56(68)43-32-26-21-27-33-43)61(70)36-44(39(8)48(58(61,10)11)50(53(66)59(45,52)12)73-47(65)34-38(7)63)72-57(69)51(77-79(16-4,17-5)18-6)49(41-28-22-19-23-29-41)62-55(67)42-30-24-20-25-31-42/h19-33,44-46,49-52,54,70H,13-18,34-37H2,1-12H3,(H,62,67)/t44-,45+,46+,49-,50+,51+,52-,54-,59+,60-,61+/m0/s1
• InChIKey: AQMJZORRQPVSIT-JQNPRITHSA-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-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-[(3-oxobutanoyl)oxy]-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-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-[(3-oxobutanoyl)oxy]-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: 10-Acetoacetyl 2',7-Bis-O-(Triethylsilyl) Paclitaxel

登记号

• PubChem SID: 162253098
• PubChem CID: 71312756

理论计算性质

• Acid pKa: 10.46104
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): 10.519196
• LogD (pH = 7.4): 10.518823
• Log P: 9.8192
• 摩尔折射率: 288.7663 cm^3
• 极化性: 118.354454 Å^3
• 极化表面积: 216.36 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: White Solid