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

• ChemBase编号: 166054
• 分子式: C39H66O10Si2
• 平均质量: 751.10634
• 单一同位素质量: 750.41945138
• SMILES: C1(=C2C([C@@](C[C@@H]1O)([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)/C(=C/C)/C)O)(C)C)C
• Canonical SMILES: C/C=C(/C(=O)O[C@H]1[C@@H]2[C@@]3(CO[C@@H]3C[C@@H]([C@@]2(C)C(=O)[C@@H](C2=C([C@H](C[C@]1(O)C2(C)C)O)C)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)OC(=O)C)\C
• InChI: InChI=1S/C39H66O10Si2/c1-14-24(8)35(43)46-34-32-37(13,28(48-50(15-2,16-3)17-4)21-29-38(32,23-45-29)47-26(10)40)33(42)31(49-51(18-5,19-6)20-7)30-25(9)27(41)22-39(34,44)36(30,11)12/h14,27-29,31-32,34,41,44H,15-23H2,1-13H3/b24-14+/t27-,28-,29+,31+,32-,34-,37+,38-,39+/m0/s1
• InChIKey: WMQBNWRJKFMZPT-SOUJANRISA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,15-dihydroxy-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-2-yl (2E)-2-methylbut-2-enoate
• IUPAC传统名: (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,15-dihydroxy-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-2-yl (2E)-2-methylbut-2-enoate
• 别名: 10-Desacetyl-2-desbenzoyl-7,10-bis(O-triethylsilyl)-2-tiglyl Baccatin III

登记号

• PubChem SID: 162260187
• PubChem CID: 71315533

理论计算性质

• Acid pKa: 13.235695
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 6.3525
• LogD (pH = 7.4): 6.3524995
• Log P: 6.3525
• 摩尔折射率: 190.7815 cm^3
• 极化性: 79.999435 Å^3
• 极化表面积: 137.82 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate

详细说明

Toronto Research Chemicals - D288445

Intermediate in the preparation of Docetaxel injection impurities.