6Alpha-羟基雌酚酮 | 1476-78-4
6Alpha-羟基雌酚酮
6α-Hydroxy Estrone
1476-78-4
C18H22O3
286.36548
名称和标识符
InChIKey |
HTORTGVWUGQTHQ-QNZOISAHSA-N |
Inchi |
InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16?,18+/m1/s1 |
SMILES |
OC1C=CC2[C@H]3CC[C@@]4(C(CC[C@H]4[C@@H]3CC(O)C=2C=1)=O)C |
别名信息
- 英文别名 -
- Estra-1,3,5(10)-trien-17-one,3,6-dihydroxy-, (6a)- (9CI)
- 6alpha-Hydroxyestrone
- 6α-Hydroxy Estrone
- Δ2-CEFTERAM
- 6-hydroxyestrone
- 3,6α-Dihydroxyestra-1,3,5(10)-trien-17-one
- 3,6α-Dihydroxy-1(10),2,4-estratriene-17-one
- (6α)-3,6-Dihydroxyestra-1,3,5(10)-trien-17-one
- Estra-1,3,5(10)-trien-17-one, 3,6-dihydroxy-, (6alpha)-
- SCHEMBL6252346
- Q27159768
- 6A-Hydroxyestrone
- 6
- 3,6alpha-dihydroxy-estra-1,3,5(10)-trien-17-one
- (6alpha)-3,6-dihydroxyestra-1,3,5(10)-trien-17-one
- 1476-78-4
- (6S,8R,9S,13S,14S)-3,6-Dihydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one
- 6?-Hydroxy Estrone
- 3,6alpha-dihydroxyestra-1,3,5(10)-trien-17-one
- A-Hydroxy Estrone
- NS00116732
- CHEBI:87605
- CHEMBL1908076
- 6alpha-Hydroxy Estrone
- 6alpha-Hydroxy Estrone
- NSC740029
- NSC740029
- (8R,9S,13S,14S)-3,6-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
- (8R,9S,13S,14S)-3,6-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
- 3,6-Dihydroxyestra-1,3,5(10)-trien-17-one
- 3,6-Dihydroxyestra-1,3,5(10)-trien-17-one
- DTXSID80933160
- DTXSID80933160
- NSC-740029
- NSC-740029
- estra-1,5(10)-trien-3,6-diol-17-one
- estra-1,5(10)-trien-3,6-diol-17-one
- 6-Hydroxyestrone
- 6-Hydroxyestrone
物化性质
实验特性
LogP |
3.30830 |
PSA |
57.53000 |
折射率 |
1.611 |
沸点 |
492.1°Cat760mmHg |
闪点 |
265.5°C |
密度 |
1.249 |
计算特性
精确分子量 |
286.15700 |
氢键供体数量 |
2 |
氢键受体数量 |
3 |
可旋转化学键数量 |
0 |
同位素质量 |
286.156895 |
重原子数量 |
21 |
复杂度 |
448 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
4 |
不确定原子立构中心数量 |
1 |
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) |
1.8 |
拓扑分子极性表面积 |
57.5 |
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