Chem
J-GLOBAL ID：200907010079723083   Nikkaji number：J805.321I

[(20S)-11,29-Dioxo-29-methoxy-5α-oleana-12-ene-3β-yl]6-O-β-D-xylopyranosyl-β-D-glucopyranoside

(20S)-3β-(6-O-β-D-キシロピラノシル-β-D-グルコピラノシルオキシ)-11-オキソ-5α-オレアナ-12-エン-29-酸メチル
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： 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(43)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)55-35-32(49)30(47)29(46)25(54-35)20-53-34-31(48)28(45)24(44)19-52-34/h17,22,24-35,44-49H,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： HMWBLWPZACVPBW-NHMJBUIDSA-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]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1
Systematic name  (4)：
  • (20S)-3β-(6-O-β-D-キシロピラノシル-β-D-グルコピラノシルオキシ)-11-オキソ-5α-オレアナ-12-エン-29-酸メチル
  • [(20S)-11,29-ジオキソ-29-メトキシ-5α-オレアナ-12-エン-3β-イル]6-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)-2,4a,6a,6b,9,9,12a-ヘプタメチル-13-オキソ-10-{[(2R,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-({[(2S,3R,4S,5R)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}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,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)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-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 (2)：
  • (20S)-3β-(6-O-β-D-Xylopyranosyl-β-D-glucopyranosyloxy)-11-oxo-5α-olean-12-en-29-oic acid methyl ester
  • [(20S)-11,29-Dioxo-29-methoxy-5α-oleana-12-ene-3β-yl]6-O-β-D-xylopyranosyl-β-D-glucopyranoside
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