MDL | MFCD00053944 |
InChIKey | HPFVBGJFAYZEBE-ZLQWOROUSA-N |
Inchi | 1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1 |
SMILES | C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@H]([C@@]4(C)CC[C@@H]31)OC(=O)CCC5CCCC5 |
LogP | 6.40050 |
PSA | 43.37000 |
折射率 | 1.5460 (estimate) |
沸点 | 492.01°C (rough estimate) |
熔点 | 101-102° |
蒸气压 | 0.0±1.4 mmHg at 25°C |
闪点 | 223.9 °C |
颜色与性状 | 白色至灰白色结晶粉末 |
溶解性 | 不溶 |
比旋光度 | D25 +87° (CHCl3) |
密度 | 0.9795 (rough estimate) |
精确分子量 | 412.29800 |
氢键供体数量 | 0 |
氢键受体数量 | 3 |
可旋转化学键数量 | 5 |
同位素质量 | 412.298 |
重原子数量 | 30 |
复杂度 | 732 |
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 |
拓扑极表面积 | 43.4A^2 |
同位素原子计数 | 0 |
疏水参数计算参考值(XlogP) | 6.4 |
疏水参数计算参考值(XLogP3-AA) | 6.4 |
拓扑分子极性表面积 | 43.4A^2 |
EINECS | 200-368-4 |
海关数据 |
中国海关编码:2937290018 |
用途 | 本品为人工合成的雄激素,临床上主要用于治疗无睾症或类无睾症、隐睾症、功能性子宫出血、月经过多、子宫内膜异位症、子宫肌瘤、更年期综合征、转移性乳腺癌和卵巢癌、垂体性侏儒症、老年性骨质疏松、再生障碍性贫血等。 |
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PubChemId | 441404 |
Reaxys RN |