Chem
J-GLOBAL ID：200907065185698402   Nikkaji number：J12.037E

Cinobufagin

シノブファギン
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： C26H34O6
Molecular formula furigana： C26-H34-O6
Molecular weight： 442.552
InChI： InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1
InChI key： SCULJPGYOQQXTK-OLRINKBESA-N
SMILES： CC(=O)O[C@H]1[C@H]2O[C@@]32[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
Systematic name  (4)：
  • 16β-アセチルオキシ-14,15β-エポキシ-3β-ヒドロキシ-5β-ブファ-20,22-ジエノリド
  • 16β-アセトキシ-14,15β-エポキシ-3β-ヒドロキシ-5β-ブファ-20,22-ジエノリド
  • (1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-ヒドロキシ-7,11-ジメチル-6-(2-オキソ-2H-ピラン-5-イル)-3-オキサペンタシクロ[8.8.0.02,4.02,7.011,16]オクタデカン-5-イル アセタート
  • (1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl acetate
Other name (4)：
  • シノブファギン
  • Cinobufagin
  • 16β-Acetoxy-14,15β-epoxy-3β-hydroxy-5β-bufa-20,22-dienolide
  • 16β-Acetyloxy-14,15β-epoxy-3β-hydroxy-5β-bufa-20,22-dienolide
CAS registry number： 470-37-1
Regulation number (1)：
  • EI2955000
KEGG COMPOUND： C16931
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