(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-2-(benzoyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(triethylsilyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-phenyloxirane-2-carboxylate

• ChemBase编号: 176568
• 分子式: C50H70O12Si2
• 平均质量: 919.2546
• 单一同位素质量: 918.44058074
• SMILES: C1(=C2C([C@@](C[C@@H]1OC(=O)C1C(O1)c1ccccc1)([C@H]([C@H]1[C@](C(=O)[C@@H]2O[Si](CC)(CC)CC)([C@H](C[C@@H]2[C@]1(CO2)OC(=O)C)O[Si](CC)(CC)CC)C)OC(=O)c1ccccc1)O)(C)C)C
• Canonical SMILES: CC[Si](O[C@H]1C(=O)[C@]2(C)[C@H](C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)C1OC1c1ccccc1)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C)O[Si](CC)(CC)CC)(CC)CC
• InChI: InChI=1S/C50H70O12Si2/c1-12-63(13-2,14-3)61-36-28-37-49(30-56-37,60-32(8)51)42-44(59-45(53)34-26-22-19-23-27-34)50(55)29-35(57-46(54)41-39(58-41)33-24-20-18-21-25-33)31(7)38(47(50,9)10)40(43(52)48(36,42)11)62-64(15-4,16-5)17-6/h18-27,35-37,39-42,44,55H,12-17,28-30H2,1-11H3/t35-,36-,37+,39?,40+,41?,42-,44-,48+,49-,50+/m0/s1
• InChIKey: SEJAWVFCUIGWHV-UMVKFSMPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-2-(benzoyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(triethylsilyl)oxy]-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-15-yl 3-phenyloxirane-2-carboxylate
• IUPAC传统名: (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-2-(benzoyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(triethylsilyl)oxy]-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-15-yl 3-phenyloxirane-2-carboxylate
• 别名: 13-O-(trans-3-Phenyloxirane-2-carboxylate)-7,10-bis[O-(triethylsilyl)]-10-deacetyl Baccatin III; 13-O-(trans-3-Phenyl-glycidyl)-7,10-bis[O-(triethylsilyl)]-10-deacetyl Baccatin III

登记号

• PubChem SID: 164232478
• PubChem CID: 71751618

理论计算性质

• Acid pKa: 13.269037
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 8.6176
• LogD (pH = 7.4): 8.6175995
• Log P: 8.6176
• 摩尔折射率: 234.4377 cm^3
• 极化性: 97.65761 Å^3
• 极化表面积: 156.42 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane; Ethyl Acetate
• 外观: Yellowish Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - P327095

Baccatin III (B101000) derivative. Intermediate for the preparation of Docetaxel.