Chem
J-GLOBAL ID：200907086538808042   Nikkaji number：J738.786E

3β-[[3-O,4-O-[(1S,2R)-1-[(Methoxycarbonyl)methoxy]-2-(methoxycarbonyl)-2-hydroxy-1,2-ethanediyl]-6-O-methyl-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-(メトキシカルボニル)-2-ヒドロキシ-1,2-エタンジイル]-6-O-メチル-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： C50H76O20
Molecular formula furigana： C50-H76-O20
Molecular weight： 997.138
InChI： InChI=1S/C50H76O20/c1-44(2)17-19-49(41(58)69-39-33(55)32(54)31(53)26(22-51)65-39)20-18-47(6)24(25(49)21-44)11-12-28-46(5)15-14-29(45(3,4)27(46)13-16-48(28,47)7)66-40-34(56)35-36(37(67-40)38(57)62-9)70-50(60,42(59)63-10)43(68-35)64-23-30(52)61-8/h11,25-29,31-37,39-40,43,51,53-56,60H,12-23H2,1-10H3/t25-,26+,27-,28+,29-,31+,32-,33+,34+,35+,36-,37-,39-,40+,43-,46-,47+,48+,49-,50-/m0/s1
InChI key： UUJBKPMTQRYBCZ-ADVBGCFBSA-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)OC)C(=O)OC
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-(メトキシカルボニル)-2-ヒドロキシ-1,2-エタンジイル]-6-O-メチル-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
  • 3,5-ジメチル (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-ジカルボキシラート
  • 3,5-dimethyl (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-dicarboxylate
Other name (1)：
  • 3β-[[3-O,4-O-[(1S,2R)-1-[(Methoxycarbonyl)methoxy]-2-(methoxycarbonyl)-2-hydroxy-1,2-ethanediyl]-6-O-methyl-β-D-glucopyranuronosyl]oxy]olean-12-en-28-oic acid 28-β-D-glucopyranosyl ester
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