Chem
J-GLOBAL ID：201107047093998590   Nikkaji number：J2.969.002B

Perennisoside XII

ペレンニソシドXII
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： C54H88O24
Molecular formula furigana： C54-H88-O24
Molecular weight： 1121.274
InChI： InChI=1S/C54H88O24/c1-22-31(59)35(63)39(67)45(72-22)77-42-41(76-46-40(68)37(65)33(61)27(19-56)74-46)34(62)28(20-71-44-38(66)36(64)32(60)26(18-55)73-44)75-47(42)78-48(70)54-14-12-49(2,3)16-24(54)23-8-9-30-50(4)17-25(58)43(69)51(5,21-57)29(50)10-11-53(30,7)52(23,6)13-15-54/h8,22,24-47,55-69H,9-21H2,1-7H3/t22-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44+,45-,46-,47-,50-,51-,52+,53+,54-/m0/s1
InChI key： WZCSWNGTPKDUSZ-FVTMHCRKSA-N
SMILES： C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O[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)：
  • 2β,3β,23-トリヒドロキシオレアナ-12-エン-28-酸2-O-α-L-ラムノピラノシル-3-O-β-D-ガラクトピラノシル-6-O-β-D-グルコピラノシル-β-D-グルコピラノシル
  • (2S,3R,4S,5R,6R)-5-ヒドロキシ-4-{[(2S,3R,4S,5R,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}-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)-3-{[(2S,3R,4R,5R,6S)-3,4,5-トリヒドロキシ-6-メチルオキサン-2-イル]オキシ}オキサン-2-イル (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10,11-ジヒドロキシ-9-(ヒドロキシメチル)-2,2,6a,6b,9,12a-ヘキサメチル-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,4S,5R,6R)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 (3)：
  • 2β,3β,23-Trihydroxyoleana-12-ene-28-oic acid 2-O-α-L-rhamnopyranosyl-3-O-β-D-galactopyranosyl-6-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester
  • ペレンニソシドXII
  • Perennisoside XII
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