Chem
J-GLOBAL ID:200907060344656889   Nikkaji number:J615.841B

Iralkast

イラルカスト
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: C38H37F3O8S
Molecular formula furigana: C38-H37-F3-O8-S
Molecular weight: 710.760
InChI: InChI=1S/C38H37F3O8S/c1-3-11-29-31(18-17-27(23(2)42)36(29)45)48-19-9-7-5-4-6-8-14-34(35(44)24-12-10-13-25(20-24)38(39,40)41)50-26-15-16-28-30(43)22-33(37(46)47)49-32(28)21-26/h4,6,8,10,12-18,20-22,34-35,44-45H,3,5,7,9,11,19H2,1-2H3,(H,46,47)/b6-4-,14-8+/t34-,35+/m0/s1
InChI key: IXJCHVMUTFCRBH-SDUHDBOFSA-N
SMILES: CCCc1c(O)c(ccc1OCCCC/C=C\C=C\[C@H](Sc1ccc2c(c1)oc(cc2=O)C(=O)O)[C@H](O)c1cccc(c1)C(F)(F)F)C(=O)C
Systematic name  (3):
  • 7-[[(1S,2E,4Z)-9-(4-アセチル-3-ヒドロキシ-2-プロピルフェノキシ)-1-[(αR)-α-ヒドロキシ-3-(トリフルオロメチル)ベンジル]-2,4-ノナジエニル]チオ]-4-オキソ-4H-1-ベンゾピラン-2-カルボン酸
  • 7-{[(1R,2S,3E,5Z)-10-(4-アセチル-3-ヒドロキシ-2-プロピルフェノキシ)-1-ヒドロキシ-1-[3-(トリフルオロメチル)フェニル]デカ-3,5-ジエン-2-イル]スルファニル}-4-オキソ-4H-クロメン-2-カルボン酸
  • 7-{[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl}-4-oxo-4H-chromene-2-carboxylic acid
Other name (3):
  • イラルカスト
  • Iralkast
  • 7-[[(1S,2E,4Z)-9-(4-Acetyl-3-hydroxy-2-propylphenoxy)-1-[(αR)-α-hydroxy-3-(trifluoromethyl)benzyl]-2,4-nonadienyl]thio]-4-oxo-4H-1-benzopyran-2-carboxylic acid
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