Chem
J-GLOBAL ID：201107096031947486   Nikkaji number：J2.936.491E

3-(β-D-Glucopyranosyloxy)oleanane-12-ene-23,28-dioic acid 28-[6-O-[6-O-[(3S)-3-hydroxy-3-methyl-4-carboxybutanoyl]-β-D-glucopyranosyl]-β-D-glucopyranosyl] ester

3-(β-D-グルコピラノシルオキシ)オレアナン-12-エン-23,28-二酸28-[6-O-[6-O-[(3S)-3-ヒドロキシ-3-メチル-4-カルボキシブタノイル]-β-D-グルコピラノシル]-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： C54H84O24
Molecular formula furigana： C54-H84-O24
Molecular weight： 1117.242
InChI： InChI=1S/C54H84O24/c1-48(2)14-16-54(47(70)78-45-42(67)39(64)36(61)28(76-45)23-73-43-40(65)38(63)35(60)27(75-43)22-72-33(58)20-49(3,71)19-32(56)57)17-15-51(5)24(25(54)18-48)8-9-29-50(4)12-11-31(53(7,46(68)69)30(50)10-13-52(29,51)6)77-44-41(66)37(62)34(59)26(21-55)74-44/h8,25-31,34-45,55,59-67,71H,9-23H2,1-7H3,(H,56,57)(H,68,69)/t25-,26+,27+,28+,29+,30+,31?,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,49-,50+,51+,52+,53-,54-/m0/s1
InChI key： ZDKRCHVXVDVIFZ-LGNATKNYSA-N
SMILES： C[C@](O)(CC(=O)O)CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CCC(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(C)CC4)C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Systematic name  (3)：
  • 3-(β-D-グルコピラノシルオキシ)オレアナン-12-エン-23,28-二酸28-[6-O-[6-O-[(3S)-3-ヒドロキシ-3-メチル-4-カルボキシブタノイル]-β-D-グルコピラノシル]-β-D-グルコピラノシル]
  • (4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(3S)-4-カルボキシ-3-ヒドロキシ-3-メチルブタノイル]オキシ}メチル)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}メチル)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}カルボニル)-4,6a,6b,11,11,14b-ヘキサメチル-3-{[(2R,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,14,14a,14b-イコサヒドロピセン-4-カルボン酸
  • (4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-4,6a,6b,11,11,14b-hexamethyl-3-{[(2R,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,14,14a,14b-icosahydropicene-4-carboxylic acid
Other name (1)：
  • 3-(β-D-Glucopyranosyloxy)oleanane-12-ene-23,28-dioic acid 28-[6-O-[6-O-[(3S)-3-hydroxy-3-methyl-4-carboxybutanoyl]-β-D-glucopyranosyl]-β-D-glucopyranosyl] ester
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