Chem
J-GLOBAL ID：200907075293968616   Nikkaji number：J2.094.136G

17α-Ethynyl(1,2,3,4-13C4)estradiol

17α-エチニル(1,2,3,4-13C4)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： C16[13C]4H24O2
Molecular formula furigana： C20-H24-O2
Molecular weight： 300.379
InChI： InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1/i5+1,7+1,12+1,14+1
InChI key： BFPYWIDHMRZLRN-GBBGIQHXSA-N
SMILES： C[C@]12CC[C@H]3[C@@H](CCc4[13cH][13c](O)[13cH][13cH]c34)[C@@H]1CC[C@@]2(O)C#C
Systematic name  (3)：
  • 17α-エチニル(1,2,3,4-13C4)エストラジオール
  • (1R,3aS,3bS,9bS,11aS)-1-エチニル-11a-メチル(6,7,8,9-13C4)-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,3aS,3bS,9bS,11aS)-1-ethynyl-11a-methyl(6,7,8,9-13C4)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol
Other name (1)：
  • 17α-Ethynyl(1,2,3,4-13C4)estradiol
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