Chem
J-GLOBAL ID：200907011213093764   Nikkaji number：J1.177.232C

[(20S)-11,29-Dioxo-29-methoxy-5α-oleana-12-ene-3β-yl]3-O-β-D-xylopyranosyl-β-D-glucopyranoside

[(20S)-11,29-ジオキソ-29-メトキシ-5α-オレアナ-12-エン-3β-イル]3-O-β-D-キシロピラノシル-β-D-グルコピラノシド
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： C42H66O13
Molecular formula furigana： C42-H66-O13
Molecular weight： 778.977
InChI： InChI=1S/C42H66O13/c1-37(2)26-9-12-42(7)33(23(44)17-21-22-18-39(4,36(50)51-8)14-13-38(22,3)15-16-41(21,42)6)40(26,5)11-10-27(37)54-35-31(49)32(29(47)25(19-43)53-35)55-34-30(48)28(46)24(45)20-52-34/h17,22,24-35,43,45-49H,9-16,18-20H2,1-8H3/t22-,24+,25+,26-,27-,28-,29+,30+,31+,32-,33+,34-,35-,38+,39-,40-,41+,42+/m0/s1
InChI key： NCZFNZHOSSHGAK-SFFKUJQJSA-N
SMILES： COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1
Systematic name  (3)：
  • [(20S)-11,29-ジオキソ-29-メトキシ-5α-オレアナ-12-エン-3β-イル]3-O-β-D-キシロピラノシル-β-D-グルコピラノシド
  • メチル (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-{[(2R,3R,4S,5R,6R)-3,5-ジヒドロキシ-6-(ヒドロキシメチル)-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}-2,4a,6a,6b,9,9,12a-ヘプタメチル-13-オキソ-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-カルボキシラート
  • methyl (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate
Other name (1)：
  • [(20S)-11,29-Dioxo-29-methoxy-5α-oleana-12-ene-3β-yl]3-O-β-D-xylopyranosyl-β-D-glucopyranoside
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