| MDL | MFCD00021154 |
| InChIKey | DJPZSBANTAQNFN-PXQJOHHUSA-N |
| Inchi | 1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1 |
| SMILES | O(C(C([H])([H])[H])=O)[C@@]1([H])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 | 4.45000 |
| PSA | 43.37000 |
| Merck | 13,9255 |
| 折射率 | 1.6000 (estimate) |
| 沸点 | 427.89°C (rough estimate) |
| 熔点 | 139-141 °C |
| 蒸气压 | 0.0±1.1 mmHg at 25°C |
| 闪点 | 华氏：35.6 °F 摄氏：2 °C |
| 浓度 | 100 μg/mL in acetonitrile |
| 颜色与性状 | Powder |
| 密度 | 1.0234 (rough estimate) |
| 精确分子量 | 330.21900 |
| 氢键供体数量 | 0 |
| 氢键受体数量 | 3 |
| 可旋转化学键数量 | 2 |
| 重原子数量 | 24 |
| 复杂度 | 606 |
| 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） | 3.9 |
| 互变异构体数量 | 5 |
| 表面电荷 | 0 |
| 拓扑分子极性表面积 | 43.4 |
| 符号： |
GHS02
GHS07
|
| RTECS号 | XA3061500 |
| WGK Germany | 3 |
| 安全术语 | S53;S22;S26;S36 |
| 安全说明 | 53-22-26-36 |
| 风险术语 | R45; R22; R63 |
| 危险品标志 |
T
|
| 危险品运输编号 | UN 2811 |
| 危害声明 | H225-H302 + H332-H319 |
| 警示性声明 | P210-P305+P351+P338 |
| 储存条件 | 2-8°C |
| 危险类别码 | 11-20/21/22-36 |
| 信号词 | Danger |
| EINECS | 523836 |
1.
Aromatization of some steroidal enediols
Derek Baldwin,James R. Hanson,Ann M. Holtom J. Chem. Soc. Perkin Trans. 1 1973 1704
2.
Reactions of derivatives of steroidal 3,4,5- and 3,5,6-triols with hydrobromic acid
Derek Baldwin,James R. Hanson,Ann M. Holtom J. Chem. Soc. Perkin Trans. 1 1973 2687
3.
Applications of high-potential quinones. Part I. The mechanism of dehydrogenation of steroidal ketones by 2,3-dichloro-5,6-dicyanobenzoquinone
A. B. Turner,H. J. Ringold J. Chem. Soc. C 1967 1720
4.
Decoding the signal response of steroids in electrospray ionization mode (ESI-MS)
Christina M. Alymatiri,Maria G. Kouskoura,Catherine K. Markopoulou Anal. Methods 2015 7 10433
5.
Synthesis of samanine
Walter A. Cristofoli,Michael Benn J. Chem. Soc. Perkin Trans. 1 1991 1825
6.
Asymmetric synthesis of allylic compounds via hydrofunctionalisation and difunctionalisation of dienes, allenes, and alkynes
Guanlin Li,Xiaohong Huo,Xieyang Jiang,Wanbin Zhang Chem. Soc. Rev. 2020 49 2060
7.
Asymmetric synthesis of allylic compounds via hydrofunctionalisation and difunctionalisation of dienes, allenes, and alkynes
Guanlin Li,Xiaohong Huo,Xieyang Jiang,Wanbin Zhang Chem. Soc. Rev. 2020 49 2060
8.
Palladium catalyzed synthesis of benzannulated steroid spiroketals
Martha C. Mayorquín-Torres,Juan Carlos González-Orozco,Marcos Flores-álamo,Ignacio Camacho-Arroyo,Martín A. Iglesias-Arteaga Org. Biomol. Chem. 2020 18 725
9.
LED-induced in-column molecular imprinting for solid phase extraction/capillary electrophoresis
Xinfeng Zhang,Shuxia Xu,Yong-Ill Lee,Steven A. Soper Analyst 2013 138 2821
10.
Synthesis and biodistribution of [99mTc]-N-[4-nitro-3-trifluoromethyl-phenyl] cyclopentadienyltricarbonyltechnetium carboxamide, a nonsteroidal antiandrogen flutamide derivative
Tesnim Dallagi,Siden Top,Stéphane Masi,Gérard Jaouen,Mouldi Saidi Metallomics 2010 2 289
| Reaxys RN |
