Chem
J-GLOBAL ID：201507035754242812   Nikkaji number：J3.363.129D

(1,16α,16β-2H3)Estrone

(1,16α,16β-2H3)エストロン
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： C18H19[2H]3O2
Molecular formula furigana： C18-H22-O2
Molecular weight： 273.390
InChI： InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1/i5D,7D2
InChI key： DNXHEGUUPJUMQT-FFHJEKLRSA-N
SMILES： c1([2H])cc(O)cc2CC[C@H]3[C@@H]4CC([2H])([2H])C(=O)[C@@]4(C)CC[C@@H]3c12
Systematic name  (3)：
  • (1,16α,16β-2H3)エストロン
  • (3aS,3bR,9bS,11aS)-7-ヒドロキシ-11a-メチル(2,2,9-2H3)-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-オン
  • (3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl(2,2,9-2H3)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one
Other name (1)：
  • (1,16α,16β-2H3)Estrone
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