Chem
J-GLOBAL ID:200907060951861734
Nikkaji number:J2.144.068J
Digoxin 3′′-hemisuccinate
ジゴキシン3′′-ヘミスクシナート
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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:
C45 H68 O17
Molecular formula furigana:
C45-H68-O17
Molecular weight:
881.022
InChI:
InChI=1S/C45H68O17/c1-21-40(53)30(46)17-38(56-21)62-42-23(3)58-39(19-32(42)60-35(51)9-8-34(49)50)61-41-22(2)57-37(18-31(41)47)59-26-10-12-43(4)25(15-26)6-7-28-29(43)16-33(48)44(5)27(11-13-45(28,44)54)24-14-36(52)55-20-24/h14,21-23,25-33,37-42,46-48,53-54H,6-13,15-20H2,1-5H3,(H,49,50)/t21-,22-,23-,25-,26+,27-,28-,29+,30+,31+,32+,33-,37+,38+,39+,40-,41-,42-,43+,44+,45+/m1/s1
InChI key:
AGOKIKCBXYEGCL-VYPZPNELSA-N
SMILES:
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC(=O)CCC(=O)O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H]1C
Systematic name (3):
3β-[[4-O-[3-O-(3-カルボキシプロピオニル)-4-O-(2,6-ジデオキシ-β-D-ribo-ヘキソピラノシル)-2,6-ジデオキシ-β-D-ribo-ヘキソピラノシル]-2,6-ジデオキシ-β-D-ribo-ヘキソピラノシル]オキシ]-12β,14-ジヒドロキシ-5β,14β-カルダ-20(22)-エノリド
4-{[(2R,3R,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1R,3aS,3bR,5aR,7S,9aS,9bS,11R,11aS)-3a,11-ジヒドロキシ-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}-4-ヒドロキシ-2-メチルオキサン-3-イル]オキシ}-3-{[(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}-2-メチルオキサン-4-イル]オキシ}-4-オキソブタン酸
4-{[(2R,3R,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1R,3aS,3bR,5aR,7S,9aS,9bS,11R,11aS)-3a,11-dihydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-3-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-methyloxan-4-yl]oxy}-4-oxobutanoic acid
Other name (3):
3β-[[4-O-[3-O-(3-Carboxypropionyl)-4-O-(2,6-dideoxy-β-D-ribo-hexopyranosyl)-2,6-dideoxy-β-D-ribo-hexopyranosyl]-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-12β,14-dihydroxy-5β,14β-carda-20(22)-enolide
ジゴキシン3′′-ヘミスクシナート
Digoxin 3′′-hemisuccinate
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