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

• ChemBase编号: 178818
• 分子式: C35H50O10Si
• 平均质量: 658.851
• 单一同位素质量: 658.31732433
• SMILES: C1(=C2C([C@@](C[C@@H]1O)([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)(C)C)C
• Canonical SMILES: CC[Si](O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)C(=O)[C@H](O)C1=C(C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)O)OC(=O)C)(CC)CC
• InChI: InChI=1S/C35H50O10Si/c1-9-46(10-2,11-3)45-24-17-25-34(19-42-25,44-21(5)36)28-30(43-31(40)22-15-13-12-14-16-22)35(41)18-23(37)20(4)26(32(35,6)7)27(38)29(39)33(24,28)8/h12-16,23-25,27-28,30,37-38,41H,9-11,17-19H2,1-8H3/t23-,24-,25+,27+,28-,30-,33+,34-,35+/m0/s1
• InChIKey: HWHJTOVPIRHJCM-NIWDXWTNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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,9S,10S,12R,15S)-4-(acetyloxy)-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(triethylsilyl)oxy]-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-2-yl benzoate
• 别名: 10-Deacetyl-7-triethylsilylbaccatin III; 7-(Triethylsilyl)-10-deacetylbaccatin III; 7-O-Triethylsilyl-10-desacetylbaccatin III; 7-O-(Triethylsilyl)-10-deacetyl Baccatin III

登记号

• CAS号: 115437-18-8
• PubChem SID: 164234728
• PubChem CID: 11734982

理论计算性质

• Acid pKa: 11.1124325
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 3.544199
• LogD (pH = 7.4): 3.5441158
• Log P: 3.5442
• 摩尔折射率: 166.4854 cm^3
• 极化性: 68.40822 Å^3
• 极化表面积: 148.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: WHite Solid