Chem
J-GLOBAL ID：201707021051862791   Nikkaji number：J3.614.929I

3β-Hydroxyoleana-12-ene-28-oic acid 4-O-[3-(3,4-dimethoxyphenyl)propenoyl]-β-D-glucopyranosyl ester

3β-ヒドロキシオレアナ-12-エン-28-酸4-O-[3-(3,4-ジメトキシフェニル)プロペノイル]-β-D-グルコピラノシル
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： C47H68O11
Molecular formula furigana： C47-H68-O11
Molecular weight： 809.050
InChI： InChI=1S/C47H68O11/c1-42(2)20-22-47(23-21-45(6)28(29(47)25-42)12-14-34-44(5)18-17-35(49)43(3,4)33(44)16-19-46(34,45)7)41(53)58-40-38(52)37(51)39(32(26-48)56-40)57-36(50)15-11-27-10-13-30(54-8)31(24-27)55-9/h10-13,15,24,29,32-35,37-40,48-49,51-52H,14,16-23,25-26H2,1-9H3/t29-,32+,33-,34+,35-,37+,38+,39+,40-,44-,45+,46+,47-/m0/s1
InChI key： PKGCRELJLGCKHC-WEAZALCESA-N
SMILES： COc1ccc(C=CC(=O)O[C@@H]2[C@@H](CO)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)[C@H](O)[C@H]2O)cc1OC
Systematic name  (3)：
  • 3β-ヒドロキシオレアナ-12-エン-28-酸4-O-[3-(3,4-ジメトキシフェニル)プロペノイル]-β-D-グルコピラノシル
  • (2S,3R,4R,5S,6R)-5-{[3-(3,4-ジメトキシフェニル)プロパ-2-エノイル]オキシ}-3,4-ジヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-ヒドロキシ-2,2,6a,6b,9,9,12a-ヘプタメチル-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-イコサヒドロピセン-4a-カルボキシラート
  • (2S,3R,4R,5S,6R)-5-{[3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Other name (1)：
  • 3β-Hydroxyoleana-12-ene-28-oic acid 4-O-[3-(3,4-dimethoxyphenyl)propenoyl]-β-D-glucopyranosyl ester
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