Chem
J-GLOBAL ID：200907063886491761   Nikkaji number：J1.253.389F

Xanthocerasic acid

キサントセラシン酸
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： C30H46O4
Molecular formula furigana： C30-H46-O4
Molecular weight： 470.694
InChI： InChI=1S/C30H46O4/c1-19(2)8-7-9-20(26(33)34)21-12-16-30(6)23-10-11-24-27(3,22(23)13-17-29(21,30)5)15-14-25(32)28(24,4)18-31/h8,10,20-22,24,31H,7,9,11-18H2,1-6H3,(H,33,34)/t20-,21-,22-,24+,27+,28+,29-,30+/m0/s1
InChI key： VOAKMNNRISZQAG-GJFGDYKQSA-N
SMILES： CC(=CCC[C@@H]([C@@H]1CC[C@]2(C)C3=CC[C@H]4[C@@](C)(CO)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O)C
Systematic name  (3)：
  • 29-ヒドロキシ-3-オキソチルカラ-7,24-ジエン-21-酸
  • (2S)-2-[(1S,3aS,5aR,6S,9aR,9bR,11aS)-6-(ヒドロキシメチル)-3a,6,9a,11a-テトラメチル-7-オキソ-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1-イル]-6-メチルヘプタ-5-エン酸
  • (2S)-2-[(1S,3aS,5aR,6S,9aR,9bR,11aS)-6-(hydroxymethyl)-3a,6,9a,11a-tetramethyl-7-oxo-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid
Other name (3)：
  • 29-Hydroxy-3-oxotirucalla-7,24-diene-21-oic acid
  • キサントセラシン酸
  • Xanthocerasic acid
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