Chem
J-GLOBAL ID：200907095274326256   Nikkaji number：J1.150.672K

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

3β-(3-メチル-3-カルボキシブチリル)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： C36H56O5
Molecular formula furigana： C36-H56-O5
Molecular weight： 568.839
InChI： InChI=1S/C36H56O5/c1-30(2)16-18-36(29(40)41)19-17-34(8)22(24(36)20-30)10-11-27-33(7)14-12-23(25(37)21-31(3,4)28(38)39)32(5,6)26(33)13-15-35(27,34)9/h10,23-24,26-27H,11-21H2,1-9H3,(H,38,39)(H,40,41)/t23-,24+,26+,27-,33+,34-,35-,36+/m1/s1
InChI key： VHDYMCIUBUEFJB-KJZGGKESSA-N
SMILES： CC(C)(CC(=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)C(=O)O
Systematic name  (4)：
  • 3β-(3-メチル-3-カルボキシブチリル)オレアナ-12-エン-28-酸
  • 3β-(3,3-ジメチル-4-オキソ-4-ヒドロキシブチリル)オレアナ-12-エン-28-酸
  • (4aS,6aS,6bR,8aS,10S,12aS,12bR,14bS)-10-(3-カルボキシ-3,3-ジメチルプロパノイル)-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,8aS,10S,12aS,12bR,14bS)-10-(3-carboxy-3,3-dimethylpropanoyl)-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-3-carboxybutyryl)oleana-12-ene-28-oic acid
  • 3β-(3,3-Dimethyl-4-oxo-4-hydroxybutyryl)oleana-12-ene-28-oic acid
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