Chem
J-GLOBAL ID：200907047012082254   Nikkaji number：J2.254.762C

3β-[4-O-[4-O-(β-D-Digitoxosyl)-β-D-digitoxosyl]-β-D-digitoxosyloxy]-14β-hydroxy(21,21,22-2H3)-5β-carda-20(22)-enolide

3β-[4-O-[4-O-(β-D-ジギトキソシル)-β-D-ジギトキソシル]-β-D-ジギトキソシルオキシ]-14β-ヒドロキシ(21,21,22-2H3)-5β-カルダ-20(22)-エノリド
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： C41H61[2H]3O13
Molecular formula furigana： C41-H64-O13
Molecular weight： 767.968
InChI： InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1/i14D,19D2
InChI key： WDJUZGPOPHTGOT-MLJJPVATSA-N
SMILES： C1(=C([C@H]2CC[C@]3(O)[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)C([2H])([2H])OC1=O)[2H]
Systematic name  (3)：
  • 3β-[4-O-[4-O-(β-D-ジギトキソシル)-β-D-ジギトキソシル]-β-D-ジギトキソシルオキシ]-14β-ヒドロキシ(21,21,22-2H3)-5β-カルダ-20(22)-エノリド
  • 4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-7-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-ジヒドロキシ-6-メチルオキサン-2-イル]オキシ}-4-ヒドロキシ-6-メチルオキサン-2-イル]オキシ}-4-ヒドロキシ-6-メチルオキサン-2-イル]オキシ}-3a-ヒドロキシ-9a,11a-ジメチル-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-1-イル]-2,5-ジヒドロ(2H3)フラン-2-オン
  • 4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-7-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydro(2H3)furan-2-one
Other name (1)：
  • 3β-[4-O-[4-O-(β-D-Digitoxosyl)-β-D-digitoxosyl]-β-D-digitoxosyloxy]-14β-hydroxy(21,21,22-2H3)-5β-carda-20(22)-enolide
Thsaurus map：
Thesaurus Map

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