Chem
J-GLOBAL ID：201707002691228970   Nikkaji number：J3.589.915D

Perennisaponin R

ペレンニサポニンR
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： C66H106O31
Molecular formula furigana： C66-H106-O31
Molecular weight： 1395.543
InChI： InChI=1S/C66H106O31/c1-24-37(73)40(76)44(80)55(86-24)93-50-32(71)22-85-54(47(50)83)92-48-26(3)88-56(46(82)42(48)78)95-52-51(94-58-43(79)39(75)33(21-67)91-58)49(90-28(5)69)27(4)89-59(52)97-60(84)66-17-16-61(6,7)18-30(66)29-12-13-35-62(8)19-31(70)53(96-57-45(81)41(77)38(74)25(2)87-57)63(9,23-68)34(62)14-15-64(35,10)65(29,11)20-36(66)72/h12,24-27,30-59,67-68,70-83H,13-23H2,1-11H3/t24-,25-,26-,27+,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-,58-,59-,62-,63-,64+,65+,66+/m0/s1
InChI key： IYHCGUJWAKDEAJ-VUBXGAQASA-N
SMILES： C[C@@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)[C@@H]8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](OC(=O)C)[C@@H]4O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • 3β-(α-L-ラムノピラノシルオキシ)-2β,16α,23-トリヒドロキシオレアナ-12-エン-28-酸2-O-[4-O-[3-O-(α-L-ラムノピラノシル)-β-D-キシロピラノシル]-α-L-ラムノピラノシル]-3-O-(α-L-アラビノフラノシル)-4-O-アセチル-β-D-フコピラノシル
  • (2S,3R,4S,5S,6R)-5-(アセチルオキシ)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-ジヒドロキシ-4-{[(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]オキシ}-3,4-ジヒドロキシ-6-メチルオキサン-2-イル]オキシ}-4-{[(2S,3R,4R,5S)-3,4-ジヒドロキシ-5-(ヒドロキシメチル)オキソラン-2-イル]オキシ}-6-メチルオキサン-2-イル (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-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-10-{[(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}-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,5S,6R)-5-(acetyloxy)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-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)：
  • 3β-(α-L-Rhamnopyranosyloxy)-2β,16α,23-trihydroxyoleana-12-ene-28-oic acid 2-O-[4-O-[3-O-(α-L-rhamnopyranosyl)-β-D-xylopyranosyl]-α-L-rhamnopyranosyl]-3-O-(α-L-arabinofuranosyl)-4-O-acetyl-β-D-fucopyranosyl ester
  • ペレンニサポニンR
  • Perennisaponin R
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