Chem
J-GLOBAL ID：200907013203472220   Nikkaji number：J23.284J

Epostan

エポスタン
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： C22H31NO3
Molecular formula furigana： C22-H31-N-O3
Molecular weight： 357.494
InChI： InChI=1S/C22H31NO3/c1-18-8-6-16-14(15(18)7-9-20(18,3)25)5-10-22-19(16,2)11-13(12-23)17(24)21(22,4)26-22/h14-16,24-25H,5-11H2,1-4H3/t14-,15-,16-,18-,19+,20-,21+,22-/m0/s1
InChI key： CETKWEWBSMKADK-GSXVSZIWSA-N
SMILES： C[C@]12O[C@@]31CC[C@H]1[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]1[C@@]3(C)CC(=C2O)C#N
Systematic name  (3)：
  • 4α,5-エポキシ-3,17β-ジヒドロキシ-4,17-ジメチル-5α-アンドロスタ-2-エン-2-カルボニトリル
  • (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-ジヒドロキシ-2,6,15,16-テトラメチル-7-オキサペンタシクロ[9.7.0.02,8.06,8.012,16]オクタデカ-4-エン-4-カルボニトリル
  • (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
Other name (4)：
  • エポスタン
  • Epostan
  • Epostane
  • 4α,5-Epoxy-3,17β-dihydroxy-4,17-dimethyl-5α-androst-2-ene-2-carbonitrile
CAS registry number： 80471-63-2
KEGG DRUG： D04035
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