Chem
J-GLOBAL ID:200907000739930944   Nikkaji number:J766.989E

Digitoxigenin 3-(6-O-malonylglucoside)

ジギトキシゲニン3-(6-O-マロニルグルコシド)
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: C32H46O12
Molecular formula furigana: C32-H46-O12
Molecular weight: 622.708
InChI: InChI=1S/C32H46O12/c1-30-8-5-18(43-29-28(39)27(38)26(37)22(44-29)15-42-25(36)13-23(33)34)12-17(30)3-4-21-20(30)6-9-31(2)19(7-10-32(21,31)40)16-11-24(35)41-14-16/h11,17-22,26-29,37-40H,3-10,12-15H2,1-2H3,(H,33,34)/t17-,18+,19-,20+,21-,22-,26-,27+,28-,29-,30+,31-,32+/m1/s1
InChI key: SBILRSILZZNMIP-CBDUDGJBSA-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](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
Systematic name  (3):
  • 3β-[6-O-(2-カルボキシアセチル)-β-D-グルコピラノシルオキシ]-14β-ヒドロキシ-5β-カルダ-20(22)-エノリド
  • 3-{[(2R,3S,4S,5R,6R)-6-{[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a-ヒドロキシ-9a,11a-ジメチル-1-(5-オキソ-2,5-ジヒドロフラン-3-イル)-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-7-イル]オキシ}-3,4,5-トリヒドロキシオキサン-2-イル]メトキシ}-3-オキソプロパン酸
  • 3-{[(2R,3S,4S,5R,6R)-6-{[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid
Other name (3):
  • ジギトキシゲニン3-(6-O-マロニルグルコシド)
  • Digitoxigenin 3-(6-O-malonylglucoside)
  • 3β-[6-O-(2-Carboxyacetyl)-β-D-glucopyranosyloxy]-14β-hydroxy-5β-card-20(22)-enolide
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