2-[(1S,2S,5R,7R,10S,11S,14R,15S)-5-[(tert-butyldimethylsilyl)oxy]-14-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate

• ChemBase编号: 163330
• 分子式: C29H48O6Si
• 平均质量: 520.77332
• 单一同位素质量: 520.32201579
• 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)COC(=O)C)O)C)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: CC(=O)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/C29H48O6Si/c1-18(30)34-17-24(32)29(33)14-12-22-21-10-9-19-15-20(35-36(7,8)26(2,3)4)11-13-27(19,5)25(21)23(31)16-28(22,29)6/h19-22,25,33H,9-17H2,1-8H3/t19-,20-,21+,22+,25-,27+,28+,29+/m1/s1
• InChIKey: RYHLWMVBBKIGMO-MOBRRXELSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,5R,7R,10S,11S,14R,15S)-5-[(tert-butyldimethylsilyl)oxy]-14-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(1S,2S,5R,7R,10S,11S,14R,15S)-5-[(tert-butyldimethylsilyl)oxy]-14-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate
• 别名: (3α,5β)-21-(Acetyloxy)-3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-17-hydroxy-pregnane-11,20-dione; 3α-O-tert-Butyldimethylsilyl 21-Acetyloxy Tetrahydro Cortisone

登记号

• CAS号: 83274-72-0
• PubChem SID: 162257465
• PubChem CID: 71314393

理论计算性质

• Acid pKa: 12.60116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.0179
• LogD (pH = 7.4): 5.017897
• Log P: 5.0179
• 摩尔折射率: 135.6758 cm^3
• 极化性: 56.401554 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

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

详细说明

Toronto Research Chemicals - B691190

Cortisone (C696500) metabolite.