Chem
J-GLOBAL ID：200907051569171346   Nikkaji number：J1.003.620H

3β-(3-Methyl-4-carboxybutyryloxy)oleana-12-ene-28-oic acid

3β-(3-メチル-4-カルボキシブチリルオキシ)オレアナ-12-エン-28-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： C36H56O6
Molecular formula furigana： C36-H56-O6
Molecular weight： 584.838
InChI： InChI=1S/C36H56O6/c1-22(19-28(37)38)20-29(39)42-27-12-13-33(6)25(32(27,4)5)11-14-35(8)26(33)10-9-23-24-21-31(2,3)15-17-36(24,30(40)41)18-16-34(23,35)7/h9,22,24-27H,10-21H2,1-8H3,(H,37,38)(H,40,41)/t22?,24-,25-,26+,27-,33-,34+,35+,36-/m0/s1
InChI key： IPVYWMQONRPDMX-PZTONWAASA-N
SMILES： CC(CC(=O)O)CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O)C1(C)C
Systematic name  (4)：
  • 3β-(3-メチル-4-カルボキシブチリルオキシ)オレアナ-12-エン-28-酸
  • 3β-(3-メチル-5-オキソ-5-ヒドロキシバレリルオキシ)オレアナ-12-エン-28-酸
  • (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-[(4-カルボキシ-3-メチルブタノイル)オキシ]-2,2,6a,6b,9,9,12a-ヘプタメチル-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-カルボン酸
  • (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-[(4-carboxy-3-methylbutanoyl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Other name (2)：
  • 3β-(3-Methyl-4-carboxybutyryloxy)oleana-12-ene-28-oic acid
  • 3β-(3-Methyl-5-oxo-5-hydroxyvaleryloxy)oleana-12-ene-28-oic acid
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