Chem
J-GLOBAL ID：200907009245074120   Nikkaji number：J2.136.952G

14,15β:20,21α-Diepoxy-5β,14β-bufanolide-22-ene-3β-carboxylic acid methyl ester

14,15β:20,21α-ジエポキシ-5β,14β-ブファノリド-22-エン-3β-カルボン酸メチル
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： C26H34O6
Molecular formula furigana： C26-H34-O6
Molecular weight： 442.552
InChI： InChI=1S/C26H34O6/c1-23-9-6-14(21(28)29-3)12-15(23)4-5-17-16(23)7-10-24(2)18(13-19-26(17,24)31-19)25-11-8-20(27)30-22(25)32-25/h8,11,14-19,22H,4-7,9-10,12-13H2,1-3H3/t14-,15+,16-,17+,18-,19+,22-,23-,24+,25-,26+/m0/s1
InChI key： XSPDHXFELRIUJP-OMWCGKSASA-N
SMILES： COC(=O)[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C[C@H]4O[C@@]324)[C@]23O[C@@H]2OC(=O)C=C3)C1
Systematic name  (3)：
  • 14,15β:20,21α-ジエポキシ-5β,14β-ブファノリド-22-エン-3β-カルボン酸メチル
  • メチル (1R,2S,4R,6S,7R,10S,11S,14S,16R)-7,11-ジメチル-6-[(1R,6S)-3-オキソ-2,7-ジオキサビシクロ[4.1.0]ヘプタ-4-エン-6-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-14-カルボキシラート
  • methyl (1R,2S,4R,6S,7R,10S,11S,14S,16R)-7,11-dimethyl-6-[(1R,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-14-carboxylate
Other name (1)：
  • 14,15β:20,21α-Diepoxy-5β,14β-bufanolide-22-ene-3β-carboxylic acid methyl ester
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