Chem
J-GLOBAL ID：200907096091118502   Nikkaji number：J607.632G

Hederagenin methyl ester

ヘデラゲニンメチルエステル
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： C31H50O4
Molecular formula furigana： C31-H50-O4
Molecular weight： 486.737
InChI： InChI=1S/C31H50O4/c1-26(2)14-16-31(25(34)35-7)17-15-29(5)20(21(31)18-26)8-9-23-27(3)12-11-24(33)28(4,19-32)22(27)10-13-30(23,29)6/h8,21-24,32-33H,9-19H2,1-7H3/t21-,22+,23+,24-,27-,28-,29+,30+,31-/m0/s1
InChI key： PLMKQQMDOMTZGG-HDUSDABTSA-N
SMILES： COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Systematic name  (3)：
  • 3β,23-ジヒドロキシオレアナ-12-エン-28-酸メチル
  • メチル (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-ヒドロキシ-9-(ヒドロキシメチル)-2,2,6a,6b,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-カルボキシラート
  • methyl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,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-carboxylate
Other name (3)：
  • 3β,23-Dihydroxyolean-12-en-28-oic acid methyl ester
  • ヘデラゲニンメチルエステル
  • Hederagenin methyl ester
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