4-甲氧基-[13C,2H3]-雌激素酮 | 58562-33-7
4-甲氧基-[13C,2H3]-雌激素酮
4-Methoxy Estrone
58562-33-7
C19H24O3
300.39206
名称和标识符
InChIKey |
PUEXVLNGOBYUEW-BFDPJXHCSA-N |
Inchi |
InChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1 |
SMILES |
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4OC)O |
别名信息
- 中文别名 -
- 4-甲氧基雌酮
- 3,4-二氯肉桂酸
- 4-甲氧基雌酚酮
- 4-甲氧基雌酮标准品
- 4甲氧基雌甾酮
- 英文别名 -
- Estra-1,3,5(10)-trien-17-one,3-hydroxy-4-methoxy-
- 4-Methoxy Estrone
- 4-Hydroxyestrone-4-methyl ether
- 4-methoxy-E1
- (8R,9S,13S,14S)-3-HYDROXY-4-METHOXY-13-METHYL-7,8,9,11,12,14,15,16-OCTAHYDRO-6H-CYCLOPENTA(A)PHENANTHREN-17-ONE
- PD164111
- 3-hydroxy-4-methoxyestra-1,3,5(10)-trien-17-one
- CHEBI:136972
- CHEMBL1627349
- NS00116153
- 3-hydroxy-4-methoxy-estra-1,3,5(10)-trien-17-one
- (3AS,3BR,9BS,11AS)-7-HYDROXY-6-METHOXY-11A-METHYL-1H,2H,3H,3AH,3BH,4H,5H,9BH,10H,11H,11AH-CYCLOPENTA(A)PHENANTHREN-1-ONE
- Estra-1,3,5(10)-trien-17-one, 3-hydroxy-4-methoxy-
- 4-MeOE1
- ESTRONE, 4-METHOXY-
- Q26998375
- DTXSID40904316
- UNII-EX27GM9MHY
- 4-Methoxy-[13C,2H3]-estrone
- 4-Methoxyestrone
- AKOS030240734
- EX27GM9MHY
- SCHEMBL3756646
- (8R,9S,13S,14S)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
- 58562-33-7
物化性质
实验特性
LogP |
3.82600 |
PSA |
46.53000 |
计算特性
精确分子量 |
304.19500 |
氢键供体数量 |
1 |
氢键受体数量 |
3 |
可旋转化学键数量 |
1 |
同位素质量 |
300.17254462g/mol |
重原子数量 |
22 |
复杂度 |
462 |
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 |
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) |
3.1 |
拓扑分子极性表面积 |
46.5Ų |