Chem
J-GLOBAL ID：200907000431528126   Nikkaji number：J1.080.913D

TAK-778

TAK-778
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： C24H28NO7PS
Molecular formula furigana： C24-H28-N-O7-P-S
Molecular weight： 505.520
InChI： InChI=1S/C24H28NO7PS/c1-4-31-33(28,32-5-2)13-16-6-8-18(9-7-16)25-24(27)22-11-17-10-20-21(30-14-29-20)12-19(17)23(26)15(3)34-22/h6-10,12,15,22H,4-5,11,13-14H2,1-3H3,(H,25,27)/t15-,22+/m0/s1
InChI key： WXACSCNLLDFZHE-OYHNWAKOSA-N
SMILES： CCOP(=O)(Cc1ccc(NC(=O)[C@H]2Cc3cc4OCOc4cc3C(=O)[C@H](C)S2)cc1)OCC
Systematic name  (4)：
  • (6R)-N-[4-(ジエトキシホスフィニルメチル)フェニル]-8β-メチル-9-オキソ-5,6,8,9-テトラヒドロチエピノ[4,5-f][1,3]ベンゾジオキソール-6α-カルボアミド
  • (2R,4S)-N-[4-(ジエトキシホスフィニルメチル)フェニル]-1,2,4,5-テトラヒドロ-4-メチル-5-オキソ-7,8-メチレンジオキシ-3-ベンゾチエピン-2-カルボアミド
  • ジエチル ({4-[(11R,13S)-13-メチル-14-オキソ-4,6-ジオキサ-12-チアトリシクロ[7.5.0.03,7]テトラデカ-1,3(7),8-トリエン-11-アミド]フェニル}メチル)ホスホナート
  • diethyl ({4-[(11R,13S)-13-methyl-14-oxo-4,6-dioxa-12-thiatricyclo[7.5.0.03,7]tetradeca-1,3(7),8-triene-11-amido]phenyl}methyl)phosphonate
Other name (3)：
  • (6R)-N-[4-(Diethoxyphosphinylmethyl)phenyl]-8β-methyl-9-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6α-carboxamide
  • (2R,4S)-N-[4-(Diethoxyphosphinylmethyl)phenyl]-1,2,4,5-tetrahydro-4-methyl-5-oxo-7,8-methylenedioxy-3-benzothiepin-2-carboxamide
  • TAK-778
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