Chem
J-GLOBAL ID：200907042297535344   Nikkaji number：J848.740E

3β-(4-O-β-D-Glucopyranosyl-α-L-rhamnopyranosyloxy)urs-12-ene-27,28-dioic acid

3β-(4-O-β-D-グルコピラノシル-α-L-ラムノピラノシルオキシ)ウルサ-12-エン-27,28-二酸
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： C42H66O14
Molecular formula furigana： C42-H66-O14
Molecular weight： 794.976
InChI： InChI=1S/C42H66O14/c1-19-10-15-41(36(49)50)16-17-42(37(51)52)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)33(21(3)53-34)56-35-31(47)29(45)28(44)23(18-43)54-35/h8,19-21,23-35,43-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t19-,20+,21+,23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35+,39+,40-,41+,42-/m1/s1
InChI key： IIIOQVDDEWZCEQ-DTROEHEESA-N
SMILES： C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O
Systematic name  (3)：
  • 3β-(4-O-β-D-グルコピラノシル-α-L-ラムノピラノシルオキシ)ウルサ-12-エン-27,28-二酸
  • (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6S)-3,4-ジヒドロキシ-6-メチル-5-{[(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}オキサン-2-イル]オキシ}-1,2,6b,9,9,12a-ヘキサメチル-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-4a,6a-ジカルボン酸
  • (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a,6a-dicarboxylic acid
Other name (1)：
  • 3β-(4-O-β-D-Glucopyranosyl-α-L-rhamnopyranosyloxy)urs-12-ene-27,28-dioic acid
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