(1S,2S,5R,7R,10S,11S,14R,15S)-5-[(tert-butyldimethylsilyl)oxy]-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-17-one

• ChemBase编号: 163331
• 分子式: C27H46O5Si
• 平均质量: 478.73664
• 单一同位素质量: 478.3114511
• SMILES: C1[C@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1=O)([C@](CC2)(C(=O)CO)O)C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C27H46O5Si/c1-24(2,3)33(6,7)32-18-10-12-25(4)17(14-18)8-9-19-20-11-13-27(31,22(30)16-28)26(20,5)15-21(29)23(19)25/h17-20,23,28,31H,8-16H2,1-7H3/t17-,18-,19+,20+,23-,25+,26+,27+/m1/s1
• InChIKey: BDSXTAZQULRQBM-BJGFIVMASA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5R,7R,10S,11S,14R,15S)-5-[(tert-butyldimethylsilyl)oxy]-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-17-one
• IUPAC传统名: (1S,2S,5R,7R,10S,11S,14R,15S)-5-[(tert-butyldimethylsilyl)oxy]-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-17-one
• 别名: (3α,5β)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-17,21-dihydroxy-pregnane-11,20-dione; 3α-O-tert-Butyldimethylsilyl Tetrahydro Cortisone

登记号

• CAS号: 83274-73-1
• PubChem SID: 162257466
• PubChem CID: 71314394

理论计算性质

• Acid pKa: 12.576202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5888
• LogD (pH = 7.4): 4.588797
• Log P: 4.5888
• 摩尔折射率: 126.5243 cm^3
• 极化性: 52.561512 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - B691195

Cortisone (C696500) metabolite.