Chem
J-GLOBAL ID：201107036163441880   Nikkaji number：J2.969.000F

Perennisoside XI

ペレンニソシドXI
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： C64H102O31
Molecular formula furigana： C64-H102-O31
Molecular weight： 1367.489
InChI： InChI=1S/C64H102O31/c1-25-37(71)42(76)45(79)53(86-25)93-51-50(92-55-47(81)44(78)39(73)32(21-66)88-55)41(75)34(23-84-26(2)68)90-57(51)95-58(83)64-16-14-59(4,5)18-29(64)28-10-11-36-60(6)19-30(70)52(61(7,24-85-27(3)69)35(60)12-13-63(36,9)62(28,8)15-17-64)94-56-48(82)49(40(74)33(22-67)89-56)91-54-46(80)43(77)38(72)31(20-65)87-54/h10,25,29-57,65-67,70-82H,11-24H2,1-9H3/t25-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38+,39-,40+,41+,42+,43-,44-,45+,46+,47+,48+,49-,50-,51+,52-,53-,54-,55-,56-,57-,60-,61-,62+,63+,64-/m0/s1
InChI key： DIOGERSVCRYYPT-QIQVBTPESA-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@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@@](C)(COC(=O)C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](COC(=O)C)[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)：
  • 23-アセトキシ-2β-ヒドロキシ-3β-(3-O-β-D-グルコピラノシル-β-D-グルコピラノシルオキシ)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-アセチル-β-D-グルコピラノシル
  • (2S,3R,4S,5R,6R)-6-[(アセチルオキシ)メチル]-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}-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)-9-[(アセチルオキシ)メチル]-10-{[(2R,3R,4S,5R,6R)-3,5-ジヒドロキシ-6-(ヒドロキシメチル)-4-{[(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]オキシ}オキサン-2-イル]オキシ}-11-ヒドロキシ-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)-6-[(acetyloxy)methyl]-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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)-9-[(acetyloxy)methyl]-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-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)：
  • 23-Acetoxy-2β-hydroxy-3β-(3-O-β-D-glucopyranosyl-β-D-glucopyranosyloxy)oleana-12-ene-28-oic acid 2-O-α-L-rhamnopyranosyl-3-O-β-D-galactopyranosyl-6-O-acetyl-β-D-glucopyranosyl ester
  • ペレンニソシドXI
  • Perennisoside XI
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