Chem
J-GLOBAL ID:201407072443255312   Nikkaji number:J3.289.635I

3β-[4-O-[4-O-(β-D-Digitoxosyl)-β-D-digitoxosyl]-α-D-digitoxosyloxy]-14β-hydroxy-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]-α-D-ジギトキソシルオキシ]-14β-ヒドロキシ-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: C41H64O13
Molecular formula furigana: C41-H64-O13
Molecular weight: 764.950
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
InChI key: WDJUZGPOPHTGOT-PJJPTBQKSA-N
SMILES: C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C
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]-α-D-ジギトキソシルオキシ]-14β-ヒドロキシ-5β-カルダ-20(22)-エノリド
  • 4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-7-{[(2S,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-ジヒドロフラン-2-オン
  • 4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-7-{[(2S,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-dihydrofuran-2-one
Other name (1):
  • 3β-[4-O-[4-O-(β-D-Digitoxosyl)-β-D-digitoxosyl]-α-D-digitoxosyloxy]-14β-hydroxy-5β-carda-20(22)-enolide
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