Chem
J-GLOBAL ID：200907011239666355   Nikkaji number：J1.330.059C

3β-(3,3-Dimethyl-4-oxo-4-hydroxybutyrylamino)lupa-20(29)-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アミノ)ルパ-20(29)-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： C36H57NO5
Molecular formula furigana： C36-H57-N-O5
Molecular weight： 583.854
InChI： InChI=1S/C36H57NO5/c1-21(2)22-12-17-36(30(41)42)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(37-27(38)20-31(3,4)29(39)40)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,37,38)(H,39,40)(H,41,42)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1
InChI key： ZSZKUIVMBXMPKQ-WRFMNRASSA-N
SMILES： CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](NC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)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アミノ)ルパ-20(29)-エン-28-酸
  • (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-カルボキシ-3,3-ジメチルプロパンアミド)-5a,5b,8,8,11a-ペンタメチル-1-(プロパ-1-エン-2-イル)-イコサヒドロ-1H-シクロペンタ[a]クリセン-3a-カルボン酸
  • (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3,3-dimethylpropanamido)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
Other name (1)：
  • 3β-(3,3-Dimethyl-4-oxo-4-hydroxybutyrylamino)lupa-20(29)-ene-28-oic acid
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