Chem
J-GLOBAL ID:200907049247890610   Nikkaji number:J2.137.422I

3-[3,5-Dimethoxy-4-[2-O-[(2S)-3α,4α-dihydroxy-4-[(3-methyl-3,5-dihydroxy-5-oxopentanoyloxy)methyl]tetrahydrofuran-2β-yl]-β-D-glucopyranosyloxy]phenyl]-2-propene-1-ol

3-[3,5-ジメトキシ-4-[2-O-[(2S)-3α,4α-ジヒドロキシ-4-[(3-メチル-3,5-ジヒドロキシ-5-オキソペンタノイルオキシ)メチル]テトラヒドロフラン-2β-イル]-β-D-グルコピラノシルオキシ]フェニル]-2-プロペン-1-オール
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: C28H40O17
Molecular formula furigana: C28-H40-O17
Molecular weight: 648.611
InChI: InChI=1S/C28H40O17/c1-27(37,9-18(31)32)10-19(33)41-12-28(38)13-42-26(24(28)36)45-23-21(35)20(34)17(11-30)43-25(23)44-22-15(39-2)7-14(5-4-6-29)8-16(22)40-3/h4-5,7-8,17,20-21,23-26,29-30,34-38H,6,9-13H2,1-3H3,(H,31,32)/t17-,20-,21+,23-,24+,25+,26+,27?,28-/m1/s1
InChI key: FJQKOVPSVWBUNK-XQAMSKOWSA-N
SMILES: COc1cc(C=CCO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(COC(=O)CC(C)(O)CC(=O)O)[C@H]1O
Systematic name  (3):
  • 3-[3,5-ジメトキシ-4-[2-O-[(2S)-3α,4α-ジヒドロキシ-4-[(3-メチル-3,5-ジヒドロキシ-5-オキソペンタノイルオキシ)メチル]テトラヒドロフラン-2β-イル]-β-D-グルコピラノシルオキシ]フェニル]-2-プロペン-1-オール
  • 5-{[(3S,4R,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-ジヒドロキシ-6-(ヒドロキシメチル)-2-[4-(3-ヒドロキシプロパ-1-エン-1-イル)-2,6-ジメトキシフェノキシ]オキサン-3-イル]オキシ}-3,4-ジヒドロキシオキソラン-3-イル]メトキシ}-3-ヒドロキシ-3-メチル-5-オキソペンタン酸
  • 5-{[(3S,4R,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid
Other name (1):
  • 3-[3,5-Dimethoxy-4-[2-O-[(2S)-3α,4α-dihydroxy-4-[(3-methyl-3,5-dihydroxy-5-oxopentanoyloxy)methyl]tetrahydrofuran-2β-yl]-β-D-glucopyranosyloxy]phenyl]-2-propene-1-ol
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