Chem
J-GLOBAL ID：200907076638163256   Nikkaji number：J1.060.711F

3β-(4-Carboxy-3,3-dimethylbutyryloxy)lup-20(29)-en-28-oic acid

3β-(4-カルボキシ-3,3-ジメチルブチリルオキシ)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： C37H58O6
Molecular formula furigana： C37-H58-O6
Molecular weight： 598.865
InChI： InChI=1S/C37H58O6/c1-22(2)23-12-17-37(31(41)42)19-18-35(8)24(30(23)37)10-11-26-34(7)15-14-27(33(5,6)25(34)13-16-36(26,35)9)43-29(40)21-32(3,4)20-28(38)39/h23-27,30H,1,10-21H2,2-9H3,(H,38,39)(H,41,42)/t23-,24+,25-,26+,27-,30+,34-,35+,36+,37-/m0/s1
InChI key： FXTCAQPTKOAIQP-AGOCENNXSA-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](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O
Systematic name  (5)：
  • 3β-[(1,5-ジオキソ-3,3-ジメチル-5-ヒドロキシペンチル)オキシ]ルパ-20(30)-エン-28-酸
  • 3β-(3,3-ジメチル-5-オキソ-5-ヒドロキシバレリルオキシ)ルパ-20(29)-エン-28-酸
  • 3β-(4-カルボキシ-3,3-ジメチルブチリルオキシ)ルパ-20(29)-エン-28-酸
  • (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(4-カルボキシ-3,3-ジメチルブタノイル)オキシ]-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-[(4-carboxy-3,3-dimethylbutanoyl)oxy]-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
Other name (3)：
  • 3β-[(1,5-Dioxo-3,3-dimethyl-5-hydroxypentyl)oxy]lup-20(30)-en-28-oic acid
  • 3β-(3,3-Dimethyl-5-oxo-5-hydroxyvaleryloxy)lup-20(29)-en-28-oic acid
  • 3β-(4-Carboxy-3,3-dimethylbutyryloxy)lup-20(29)-en-28-oic acid
Thsaurus map：
Thesaurus Map

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