Chem
J-GLOBAL ID：200907065966181081   Nikkaji number：J1.463.705B

Madlongiside B

マドロンギシドB
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： C41H64O15
Molecular formula furigana： C41-H64-O15
Molecular weight： 796.948
InChI： InChI=1S/C41H64O15/c1-36(2)9-11-41(35(52)56-33-29(50)26(47)23(46)17-53-33)12-10-39(5)19(20(41)13-36)7-8-25-37(3)14-22(45)32(38(4,18-43)31(37)21(44)15-40(25,39)6)55-34-30(51)28(49)27(48)24(16-42)54-34/h7,20-21,23-34,42-44,46-51H,8-18H2,1-6H3/t20-,21+,23-,24+,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,37+,38-,39+,40+,41-/m0/s1
InChI key： RRAYNNCQLLWTEX-WAHOYXJUSA-N
SMILES： CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • 3β-(β-D-グルコピラノシルオキシ)-6β,23-ジヒドロキシ-2-オキソオレアナ-12-エン-28-酸α-L-アラビノピラノシル
  • (2S,3R,4S,5S)-3,4,5-トリヒドロキシオキサン-2-イル (4aS,6aS,6bR,8R,8aR,9R,10R,12aR,12bR,14bS)-8-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-11-オキソ-10-{[(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}-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)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8R,8aR,9R,10R,12aR,12bR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-(β-D-Glucopyranosyloxy)-6β,23-dihydroxy-2-oxooleana-12-ene-28-oic acid α-L-arabinopyranosyl ester
  • マドロンギシドB
  • Madlongiside B
CAS registry number： 312959-41-4
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