Chem
J-GLOBAL ID：200907061884800209   Nikkaji number：J1.413.373I

1-Methyl-2,4,7α-tribromo-3-hydroxy-17β-acetoxyestra-1,3,5(10)-triene-6-one

1-メチル-2,4,7α-トリブロモ-3-ヒドロキシ-17β-アセトキシエストラ-1,3,5(10)-トリエン-6-オン
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： C21H23Br3O4
Molecular formula furigana： C21-H23-BR3-O4
Molecular weight： 579.123
InChI： InChI=1S/C21H23Br3O4/c1-8-13-10-6-7-21(3)11(4-5-12(21)28-9(2)25)14(10)17(23)19(26)15(13)18(24)20(27)16(8)22/h10-12,14,17,27H,4-7H2,1-3H3/t10-,11+,12+,14-,17+,21+/m1/s1
InChI key： QHVRTKKBUUKLPD-RWLYRISMSA-N
SMILES： CC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](Br)C(=O)c4c(Br)c(O)c(Br)c(C)c4[C@H]3CC[C@]12C
Systematic name  (3)：
  • 1-メチル-2,4,7α-トリブロモ-3-ヒドロキシ-17β-アセトキシエストラ-1,3,5(10)-トリエン-6-オン
  • (1S,3aS,3bR,4S,9bS,11aS)-4,6,8-トリブロモ-7-ヒドロキシ-9,11a-ジメチル-5-オキソ-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-イル アセタート
  • (1S,3aS,3bR,4S,9bS,11aS)-4,6,8-tribromo-7-hydroxy-9,11a-dimethyl-5-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate
Other name (1)：
  • 1-Methyl-2,4,7α-tribromo-3-hydroxy-17β-acetoxyestra-1,3,5(10)-triene-6-one
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