Chem
J-GLOBAL ID：200907016851728590   Nikkaji number：J2.355.465H

Leucasperoside A

ロイカスペロシドA
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： C38H60O17
Molecular formula furigana： C38-H60-O17
Molecular weight： 788.881
InChI： InChI=1S/C38H60O17/c1-6-37(4)9-7-17-16(12-37)18(41)11-22-36(2,3)23(8-10-38(17,22)5)54-35-32(29(47)25(43)20(14-40)52-35)55-34-31(49)28(46)26(44)21(53-34)15-50-33-30(48)27(45)24(42)19(13-39)51-33/h6,12,17,19-35,39-40,42-49H,1,7-11,13-15H2,2-5H3/t17-,19+,20+,21+,22-,23-,24+,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,37-,38+/m0/s1
InChI key： IJHQXIGMGPMLPO-GIDJEDNVSA-N
SMILES： CC1(C)[C@H](CC[C@]2(C)[C@H]3CC[C@](C)(C=C)C=C3C(=O)C[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • (13R)-3β-[2-O-(6-O-β-D-グルコピラノシル-β-D-グルコピラノシル)-β-D-グルコピラノシルオキシ]ピマラ-8(14),15-ジエン-7-オン
  • (2S,4aS,4bR,7R,10aR)-2-{[(2R,3R,4S,5S,6R)-4,5-ジヒドロキシ-6-(ヒドロキシメチル)-3-{[(2S,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-({[(2R,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]オキシ}メチル)オキサン-2-イル]オキシ}オキサン-2-イル]オキシ}-7-エテニル-1,1,4a,7-テトラメチル-1,2,3,4,4a,4b,5,6,7,9,10,10a-ドデカヒドロフェナントレン-9-オン
  • (2S,4aS,4bR,7R,10aR)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one
Other name (3)：
  • (13R)-3β-[2-O-(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)-β-D-glucopyranosyloxy]pimara-8(14),15-diene-7-one
  • Leucasperoside A
  • ロイカスペロシドA
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