Chem
J-GLOBAL ID：200907068771790341
Nikkaji number：J1.330.045C
3β-(3,3-Dimethyl-4-oxo-4-hydroxybutyryl)urs-12-ene-28-oic acid
3β-(3,3-ジメチル-4-オキソ-4-ヒドロキシブチリル)ウルサ-12-エン-28-酸
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
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
Molecular formula： C36H56O5
Molecular formula furigana： C36-H56-O5
Molecular weight： 568.839
InChI：
InChI=1S/C36H56O5/c1-21-12-17-36(30(40)41)19-18-34(8)24(28(36)22(21)2)10-11-27-33(7)15-13-23(25(37)20-31(3,4)29(38)39)32(5,6)26(33)14-16-35(27,34)9/h10,21-23,26-28H,11-20H2,1-9H3,(H,38,39)(H,40,41)/t21-,22+,23-,26+,27-,28+,33+,34-,35-,36+/m1/s1
InChI key：
INMLEKOELDUVES-FBWULUDNSA-N
SMILES：
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O
Systematic name (3)：
- 3β-(3,3-ジメチル-4-オキソ-4-ヒドロキシブチリル)ウルサ-12-エン-28-酸
- (1S,2R,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)-1,2,6a,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
- (1S,2R,4aS,6aS,6bR,8aS,10S,12aS,12bR,14bS)-10-(3-carboxy-3,3-dimethylpropanoyl)-1,2,6a,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
- 3β-(3,3-Dimethyl-4-oxo-4-hydroxybutyryl)urs-12-ene-28-oic acid
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