38002-18-5 (6-酮炔雌醇,6-Keto Ethynyl Estradiol)

CAS号:
38002-18-5
中文名称:
6-酮炔雌醇
英文名称:
6-Keto Ethynyl Estradiol
分子式:
C20H22O3
分子量:
310.386886119843

6-酮炔雌醇(38002-18-5)名称与标识符

名称

中文别名:
6-酮炔雌醇;6-氧代乙炔基雌二醇;6-氧化炔雌醇;炔雌醇杂质A;炔雌醇杂质G;炔雌醇杂质G(EP) 标准品;
英文别名:
6-Keto-ethinylestradiol;6-Keto Ethynyl Estradiol;(8R,9S,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;AGI-6780;17-ethinyl-6-oxo-estradiol;6-oxo ethinylestradiol;UNII-9M79F2839C;6-Oxo-ethinyl estradiol;3,17-Dihydroxy-19-nor-17alpha-pregna-1,3,5(10)-trien-20-yn-6-one;38002-18-5;1,3,5(10)-ESTRATRIEN-17-ALPHA-ETHYNYL-3,17-BETA-DIOL-6-ONE;ETHINYLESTRADIOL IMPURITY G [EP IMPURITY];Ethinylestradiol impurity G [EP];19-Norpregna-1,3,5(10)-trien-20-yn-6-one, 3,17-dihydroxy-, (17alpha)-;3,17.BETA.-DIHYDROXY-17.ALPHA.-ETHYNYLESTRA-1,3,5(10)-TRIEN-6-ONE;DTXSID50191417;9M79F2839C;Q27272730;3,17-Dihydroxy-19-nor-17?-pregna-1,3,5(10)-trien-20-yn-6-one (6-Oxoethinylestradiol; 6-Ketoethinylestradiol);19-NORPREGNA-1,3,5(10)-TRIEN-20-YN-6-ONE, 3,17-DIHYDROXY-, (17.ALPHA.)-;3,17-Dihydroxy-19-nor-17alpha-pregna-1,3,5(10)-trien-20-yn-6-one; Ethinylestradiol Imp. G (EP); 6-Oxoethinylestradiol; 6-Ketoethinylestradiol; Ethinyl Estradiol Related Compound A; Ethinylestradiol Impurity G;3,17-DIHYDROXY-19-NOR-17.ALPHA.-PREGNA-1,3,5(10)-TRIEN-20-YN-6-ONE;DTXCID60113908;3,17-Dihydroxy-19-nor-17alpha-pregna-1,3,5(10)-trien-20-yn-6-one (6-Oxoethinylestradiol; 6-Ketoethinylestradiol);Ethinylestradiol impurity G;6-Keto ethinyl estradiol;6-Oxo-ethinylestradiol;ETHINYLESTRADIOL IMPURITY G (EP IMPURITY);3,17beta-Dihydroxy-17alpha-ethynylestra-1,3,5(10)-trien-6-one;SCHEMBL1896547;QHTAUDUBRNENFJ-VCNAKFCDSA-N;AKOS032958276;

标识符

InChIKey:
QHTAUDUBRNENFJ-VCNAKFCDSA-N
Inchi:
1S/C20H22O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,4-5,10,14-15,17,21,23H,6-9,11H2,2H3/t14-,15-,17+,19+,20+/m1/s1
SMILES:
O[C@@]1(C#C)CC[C@H]2[C@@H]3CC(C4C=C(C=CC=4[C@H]3CC[C@@]21C)O)=O

6-酮炔雌醇(38002-18-5)物化性质

实验特性

  • LogP : 3.25280
  • PSA : 57.53000

计算特性

  • 精确分子量 : 310.15700
  • 氢键供体数量 : 2
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 1
  • 同位素质量 : 310.15689456g/mol
  • 重原子数量 : 23
  • 复杂度 : 575
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 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) : 2.7
  • 拓扑分子极性表面积 : 57.5Ų

6-酮炔雌醇(38002-18-5)上下游

6-酮炔雌醇(38002-18-5)参考资料

Reaxys RN:
PubChem CID: