| MDL | MFCD00003662 |
| InChIKey | WHBHBVVOGNECLV-OBQKJFGGSA-N |
| Inchi | 1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 |
| SMILES | O([H])[C@]1(C(C([H])([H])O[H])=O)C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])=O |
| LogP | 2.81080 |
| PSA | 74.60000 |
| Merck | 2932 |
| 折射率 | 120 ° (C=1, Dioxane) |
| 沸点 | 524.5°C at 760 mmHg |
| 熔点 | 205-208 °C |
| 闪点 | 9℃ |
| 颜色与性状 | 板状有光泽的结晶。 |
| 溶解性 | 溶于丙酮、甲醇和乙醇，极微溶于水和乙醚。 |
| 密度 | 1.22±0.1 g/cm3 (20 ºC 760 Torr) |
| 精确分子量 | 346.21400 |
| 氢键供体数量 | 2 |
| 氢键受体数量 | 4 |
| 可旋转化学键数量 | 2 |
| 重原子数量 | 25 |
| 复杂度 | 652 |
| 同位素原子数量 | 0 |
| 确定原子立构中心数量 | 6 |
| 不确定原子立构中心数量 | 0 |
| 确定化学键立构中心数量 | 0 |
| 不确定化学键立构中心数量 | 0 |
| 共价键单元数量 | 1 |
| 疏水参数计算参考值（XlogP） | 2.5 |
| 表面电荷 | 0 |
| 拓扑分子极性表面积 | 74.6 |
| EINECS | 205-805-2 |
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2.
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4.
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5.
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6.
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7.
The beauty of biocatalysis: sustainable synthesis of ingredients in cosmetics
Rachel S. Heath,Rebecca E. Ruscoe,Nicholas J. Turner Nat. Prod. Rep. 2022 39 335
8.
Organic chemistry
F. S. Spring,L. N. Owen,E. R. H. Jones,H. T. Openshaw Annu. Rep. Prog. Chem. 1943 40 98
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Analysis of steroids. Part XXII. A specific method for the determination of 21-halo corticosteroid derivatives and related compounds
S. G?r?rg,Z. Tuba Analyst 1972 97 523
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E. Caspi,H. Zajac J. Chem. Soc. 1964 586
| Reaxys RN | 2511358 |
| Beilstein | 8(4)2913 |
