Chem
J-GLOBAL ID:200907049190319740   Nikkaji number:J1.359.308F

3β-[(6-O-Methyl-3-O-β-D-xylopyranosyl-β-D-glucopyranuronosyl)oxy]-23-hydroxyoleana-12-ene-28,30-dioic acid 28-β-D-glucopyranosyl 30-methyl ester

3β-[(6-O-メチル-3-O-β-D-キシロピラノシル-β-D-グルコピラヌロノシル)オキシ]-23-ヒドロキシオレアナ-12-エン-28,30-二酸28-β-D-グルコピラノシル30-メチル
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: C49H76O21
Molecular formula furigana: C49-H76-O21
Molecular weight: 1001.126
InChI: InChI=1S/C49H76O21/c1-44(42(61)64-7)14-16-49(43(62)70-40-33(57)31(55)30(54)25(19-50)66-40)17-15-47(4)22(23(49)18-44)8-9-27-45(2)12-11-28(46(3,21-51)26(45)10-13-48(27,47)5)67-41-35(59)36(34(58)37(69-41)38(60)63-6)68-39-32(56)29(53)24(52)20-65-39/h8,23-37,39-41,50-59H,9-21H2,1-7H3/t23-,24+,25+,26+,27+,28-,29-,30+,31-,32+,33+,34-,35+,36-,37-,39-,40-,41+,44-,45-,46-,47+,48+,49-/m0/s1
InChI key: QSIKHOQUFWCBTP-BHOMFGAYSA-N
SMILES: COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5C[C@](C)(CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)OC)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Systematic name  (3):
  • 3β-[(6-O-メチル-3-O-β-D-キシロピラノシル-β-D-グルコピラヌロノシル)オキシ]-23-ヒドロキシオレアナ-12-エン-28,30-二酸28-β-D-グルコピラノシル30-メチル
  • 2-メチル 4a-(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 (2S,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6S)-3,5-ジヒドロキシ-6-(メトキシカルボニル)-4-{[(2S,3R,4S,5R)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}オキサン-2-イル]オキシ}-9-(ヒドロキシメチル)-2,6a,6b,9,12a-ペンタメチル-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-2,4a-ジカルボキシラート
  • 2-methyl 4a-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-(methoxycarbonyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate
Other name (1):
  • 3β-[(6-O-Methyl-3-O-β-D-xylopyranosyl-β-D-glucopyranuronosyl)oxy]-23-hydroxyoleana-12-ene-28,30-dioic acid 28-β-D-glucopyranosyl 30-methyl ester
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