Chem
J-GLOBAL ID：200907057785301465   Nikkaji number：J738.785G

3β-[[3-O,4-O-[(1S,2R)-1-[(Methoxycarbonyl)methoxy]-2-carboxy-2-hydroxy-1,2-ethanediyl]-β-D-glucopyranuronosyl]oxy]olean-12-en-28-oic acid 28-β-D-glucopyranosyl ester

3β-[[3-O,4-O-[(1S,2R)-1-[(メトキシカルボニル)メトキシ]-2-カルボキシ-2-ヒドロキシ-1,2-エタンジイル]-β-D-グルコピラヌロノシル]オキシ]オレアナ-12-エン-28-酸28-β-D-グルコピラノシル
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： C48H72O20
Molecular formula furigana： C48-H72-O20
Molecular weight： 969.084
InChI： InChI=1S/C48H72O20/c1-42(2)15-17-47(40(59)67-37-31(53)30(52)29(51)24(20-49)63-37)18-16-45(6)22(23(47)19-42)9-10-26-44(5)13-12-27(43(3,4)25(44)11-14-46(26,45)7)64-38-32(54)33-34(35(65-38)36(55)56)68-48(60,39(57)58)41(66-33)62-21-28(50)61-8/h9,23-27,29-35,37-38,41,49,51-54,60H,10-21H2,1-8H3,(H,55,56)(H,57,58)/t23-,24+,25-,26+,27-,29+,30-,31+,32+,33+,34-,35-,37-,38+,41-,44-,45+,46+,47-,48-/m0/s1
InChI key： ZIRCWVKTDWNHFM-AYMPYOOBSA-N
SMILES： COC(=O)CO[C@H]1O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)O[C@@H]([C@H]2O[C@@]1(O)C(=O)O)C(=O)O
Systematic name  (3)：
  • 3β-[[3-O,4-O-[(1S,2R)-1-[(メトキシカルボニル)メトキシ]-2-カルボキシ-2-ヒドロキシ-1,2-エタンジイル]-β-D-グルコピラヌロノシル]オキシ]オレアナ-12-エン-28-酸28-β-D-グルコピラノシル
  • (2S,3R,4aS,5S,7R,8R,8aR)-7-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-ヘプタメチル-8a-({[(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}カルボニル)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-イコサヒドロピセン-3-イル]オキシ}-3,8-ジヒドロキシ-2-(2-メトキシ-2-オキソエトキシ)-ヘキサヒドロ-2H-ピラノ[3,4-b][1,4]ジオキシン-3,5-ジカルボン酸
  • (2S,3R,4aS,5S,7R,8R,8aR)-7-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,8-dihydroxy-2-(2-methoxy-2-oxoethoxy)-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
Other name (1)：
  • 3β-[[3-O,4-O-[(1S,2R)-1-[(Methoxycarbonyl)methoxy]-2-carboxy-2-hydroxy-1,2-ethanediyl]-β-D-glucopyranuronosyl]oxy]olean-12-en-28-oic acid 28-β-D-glucopyranosyl ester
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