Chem
J-GLOBAL ID：200907095667522359   Nikkaji number：J55.738B

Asclepin

アスクレピン
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： C31H42O10
Molecular formula furigana： C31-H42-O10
Molecular weight： 574.667
InChI： InChI=1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1
InChI key： OXKMZIABKYHLAR-SVDYBJNLSA-N
SMILES： C[C@@H]1C[C@H](OC(=O)C)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Systematic name  (4)：
  • 3β,2α-[[(2S,3S,4S,6R)-4-(アセトキシ)テトラヒドロ-3-ヒドロキシ-6-メチル-2H-ピラン-2,3-ジイル]ビスオキシ]-14-ヒドロキシ-19-オキソ-5α-カルダ-20(22)-エノリド
  • (3bβ,5aα,6aα,7aβ,12aβ,13bα)-11α-アセトキシ-3aβ,11aβ-ジヒドロキシ-9α,15aβ-ジメチル-1β-(5-オキソ-2,5-ジヒドロフラン-3-イル)イコサヒドロ-9H,13aH-シクロペンタ[7,8]フェナントロ[2,3-b]ピラノ[3,2-e][1,4]ジオキシン-13aβ-カルボアルデヒド
  • (1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-ホルミル-10,22-ジヒドロキシ-7,18-ジメチル-19-(5-オキソ-2,5-ジヒドロフラン-3-イル)-4,6,11-トリオキサヘキサシクロ[12.11.0.03,12.05,10.015,23.018,22]ペンタコサン-9-イル アセタート
  • (1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl acetate
Other name (4)：
  • アスクレピン
  • Asclepin
  • 3β,2α-[[(2S,3S,4S,6R)-4-(Acetoxy)tetrahydro-3-hydroxy-6-methyl-2H-pyran-2,3-diyl]bisoxy]-14-hydroxy-19-oxo-5α-card-20(22)-enolide
  • (3bβ,5aα,6aα,7aβ,12aβ,13bα)-11α-Acetoxy-3aβ,11aβ-dihydroxy-9α,15aβ-dimethyl-1β-(5-oxo-2,5-dihydrofuran-3-yl)icosahydro-9H,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-13aβ-carbaldehyde
CAS registry number： 36573-63-4
Regulation number (2)：
  • EW8850000
  • EINECS2531108
KEGG COMPOUND： C08849
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