Chem
J-GLOBAL ID：200907027105551024   Nikkaji number：J409.862E

16α-Bromo-17β-estradiol

16α-ブロモ-17β-エストラジオール
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C18H23BrO2
Molecular formula furigana： C18-H23-BR-O2
Molecular weight： 351.284
InChI： InChI=1S/C18H23BrO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
InChI key： ICCJJRSEGGYXMX-ZXXIGWHRSA-N
SMILES： C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](Br)[C@@H]2O
Systematic name  (3)：
  • 16α-ブロモ-17β-エストラジオール
  • (1R,2R,3aS,3bR,9bS,11aS)-2-ブロモ-11a-メチル-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1,7-ジオール
  • (1R,2R,3aS,3bR,9bS,11aS)-2-bromo-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol
Other name (1)：
  • 16α-Bromo-17β-estradiol
KEGG COMPOUND： C14731
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