Chem
J-GLOBAL ID：200907098415461046   Nikkaji number：J626.178G

Digitoxigenin β-lactoside

ジギトキシゲニンβ-ラクトシド
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： C35H54O14
Molecular formula furigana： C35-H54-O14
Molecular weight： 698.803
InChI： InChI=1S/C35H54O14/c1-33-8-5-18(46-31-29(43)27(41)30(23(14-37)48-31)49-32-28(42)26(40)25(39)22(13-36)47-32)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(38)45-15-16/h11,17-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t17-,18+,19-,20+,21-,22-,23-,25+,26+,27-,28-,29-,30-,31-,32+,33+,34-,35+/m1/s1
InChI key： HNBDQUWKHHHKSF-OQMVXKFMSA-N
SMILES： C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](CC[C@]34C)O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
Systematic name  (4)：
  • 14-ヒドロキシ-5β-カルダ-20(22)-エノリド-3β-イル4-O-β-D-ガラクトピラノシル-β-D-グルコピラノシド
  • 14β-ヒドロキシ-5β-カルダ-20(22)-エノリド-3β-イル4-O-β-D-ガラクトピラノシル-β-D-グルコピラノシド
  • 4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-7-{[(2R,3R,4R,5S,6R)-3,4-ジヒドロキシ-6-(ヒドロキシメチル)-5-{[(2S,3R,4S,5R,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}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-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one
Other name (4)：
  • ジギトキシゲニンβ-ラクトシド
  • Digitoxigenin β-lactoside
  • 14-Hydroxy-5β-card-20(22)-enolid-3β-yl 4-O-β-D-galactopyranosyl-β-D-glucopyranoside
  • 14β-Hydroxy-5β-carda-20(22)-enolide-3β-yl 4-O-β-D-galactopyranosyl-β-D-glucopyranoside
Thsaurus map：
Thesaurus Map

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