Chem
J-GLOBAL ID：200907002515764162   Nikkaji number：J700.934H

(28S)-3β-[[2-O-β-D-Galactopyranosyl-3-O-(2-O-α-L-rhamnopyranosyl-β-D-galactopyranosyl)-β-D-glucopyranuronosyl]oxy]-13,28-epoxyoleanane-16α,21β,22α,28-tetraol 16-butyrate 21-acetate 22-[(Z)-2-methyl-2-butenoate]

(28S)-3β-[[2-O-β-D-ガラクトピラノシル-3-O-(2-O-α-L-ラムノピラノシル-β-D-ガラクトピラノシル)-β-D-グルコピラヌロノシル]オキシ]-13,28-エポキシオレアナン-16α,21β,22α,28-テトラオール16-ブチラート21-アセタート22-[(Z)-2-メチル-2-ブテノアート]
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： C65H102O29
Molecular formula furigana： C65-H102-O29
Molecular weight： 1347.502
InChI： InChI=1S/C65H102O29/c1-13-15-36(69)87-35-23-63(12)62(11)20-16-31-60(8,9)34(18-19-61(31,10)32(62)17-21-64(63)33-22-59(6,7)50(84-28(5)68)51(65(33,35)58(82)94-64)93-53(81)26(3)14-2)88-57-49(92-55-44(77)41(74)38(71)29(24-66)85-55)46(45(78)47(90-57)52(79)80)89-56-48(42(75)39(72)30(25-67)86-56)91-54-43(76)40(73)37(70)27(4)83-54/h14,27,29-35,37-51,54-58,66-67,70-78,82H,13,15-25H2,1-12H3,(H,79,80)/b26-14-/t27?,29-,30-,31+,32-,33+,34+,35-,37?,38+,39+,40?,41+,42+,43?,44-,45+,46+,47+,48-,49-,50+,51+,54?,55+,56+,57-,58+,61+,62-,63+,64+,65-/m1/s1
InChI key： MRTIKISNXHXBOR-TWAGGWMZSA-N
SMILES： CCCC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7OC7OC(C)C(O)C(O)C7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]24C)O[C@H](O)[C@@]21[C@H]3CC(C)(C)[C@@H](OC(=O)C)[C@@H]2OC(=O)/C(=C\C)/C
Systematic name  (3)：
  • (28S)-3β-[[2-O-β-D-ガラクトピラノシル-3-O-(2-O-α-L-ラムノピラノシル-β-D-ガラクトピラノシル)-β-D-グルコピラヌロノシル]オキシ]-13,28-エポキシオレアナン-16α,21β,22α,28-テトラオール16-ブチラート21-アセタート22-[(Z)-2-メチル-2-ブテノアート]
  • (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-21-(アセチルオキシ)-2-(ブタノイルオキシ)-23-ヒドロキシ-4,5,9,9,13,20,20-ヘプタメチル-22-{[(2Z)-2-メチルブタ-2-エノイル]オキシ}-24-オキサヘキサシクロ[15.5.2.01,18.04,17.05,14.08,13]テトラコサン-10-イル]オキシ}-4-{[(2S,3R,4S,5R,6R)-4,5-ジヒドロキシ-6-(ヒドロキシメチル)-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]オキシ}-3-ヒドロキシ-5-{[(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}オキサン-2-カルボン酸
  • (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-21-(acetyloxy)-2-(butanoyloxy)-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-{[(2Z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Other name (1)：
  • (28S)-3β-[[2-O-β-D-Galactopyranosyl-3-O-(2-O-α-L-rhamnopyranosyl-β-D-galactopyranosyl)-β-D-glucopyranuronosyl]oxy]-13,28-epoxyoleanane-16α,21β,22α,28-tetraol 16-butyrate 21-acetate 22-[(Z)-2-methyl-2-butenoate]
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Thesaurus Map

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