Chem
J-GLOBAL ID：200907012788499190   Nikkaji number：J1.034.405K

3α-Acetoxy-12α,30-dihydroxy-21,23-dioxo-16β,21-epoxy-5α-eupha-7,24-diene-28-oic acid β-D-glucopyranosyl ester

3α-アセトキシ-12α,30-ジヒドロキシ-21,23-ジオキソ-16β,21-エポキシ-5α-オイファ-7,24-ジエン-28-酸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： C38H54O14
Molecular formula furigana： C38-H54-O14
Molecular weight： 734.836
InChI： InChI=1S/C38H54O14/c1-17(2)11-19(42)12-20-28-23(50-32(20)47)14-38(16-40)21-7-8-25-35(4,22(21)13-26(43)37(28,38)6)10-9-27(49-18(3)41)36(25,5)34(48)52-33-31(46)30(45)29(44)24(15-39)51-33/h7,11,20,22-31,33,39-40,43-46H,8-10,12-16H2,1-6H3/t20-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31-,33+,35-,36+,37+,38+/m1/s1
InChI key： IEDTUGIKHMRUCE-LEUIUVPSSA-N
SMILES： CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@H](O)[C@@]4(C)[C@H]5[C@H](C[C@]4(CO)C3=CC[C@H]2[C@]1(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)[C@@H]5CC(=O)C=C(C)C
Systematic name  (3)：
  • 3α-アセトキシ-12α,30-ジヒドロキシ-21,23-ジオキソ-16β,21-エポキシ-5α-オイファ-7,24-ジエン-28-酸β-D-グルコピラノシル
  • (2S,3R,4S,5S,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 (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-(アセチルオキシ)-10-ヒドロキシ-2-(ヒドロキシメチル)-9,13,17-トリメチル-7-(4-メチル-2-オキソペンタ-3-エン-1-イル)-6-オキソ-5-オキサペンタシクロ[10.8.0.02,9.04,8.013,18]イコサ-1(20)-エン-17-カルボキシラート
  • (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-(acetyloxy)-10-hydroxy-2-(hydroxymethyl)-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylate
Other name (1)：
  • 3α-Acetoxy-12α,30-dihydroxy-21,23-dioxo-16β,21-epoxy-5α-eupha-7,24-diene-28-oic acid β-D-glucopyranosyl ester
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