Chem
J-GLOBAL ID：200907062725847810   Nikkaji number：J133.849H

Isotentoxin

イソテントキシン
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： C22H30N4O4
Molecular formula furigana： C22-H30-N4-O4
Molecular weight： 414.506
InChI： InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12+/t15-,17-/m0/s1
InChI key： SIIRBDOFKDACOK-YQMBXKBSSA-N
SMILES： CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C)C1=O
Systematic name  (3)：
  • (2E)-3-フェニル-N-メチルシクロ(Dha-Gly-N-メチル-L-Ala-L-Leu-)
  • (3S,6S,12E)-1,6,7-トリメチル-3-(2-メチルプロピル)-12-(フェニルメチリデン)-1,4,7,10-テトラアザシクロドデカン-2,5,8,11-テトラオン
  • (3S,6S,12E)-1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylidene)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone
Other name (3)：
  • イソテントキシン
  • Isotentoxin
  • (2E)-3-Phenyl-N-methylcyclo(Dha-Gly-N-methyl-L-Ala-L-Leu-)
CAS registry number： 65452-16-6
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