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Substance Name: Entacapone 3-o-glucuronide
RN: 158069-75-1
UNII: 054053Y03I
InChIKey: QFIJKZUWSRMQEH-IJKJBMBDSA-N

Molecular Formula

  • C20-H23-N3-O11

Molecular Weight

  • 481.4117
 
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Names and Synonyms

Name of Substance

  • Entacapone 3-o-glucuronide

Synonyms

  • beta-D-Glucopyranosiduronic acid, 5-((1E)-2-cyano-3-(diethylamino)-3-oxo-1-propen-1-yl)-2-hydroxy-3-nitrophenyl
  • Entacapone 3-b-D-glucuronide
  • Entacapone 3-o-glucuronide
  • UNII-054053Y03I

Registry Numbers

CAS Registry Number

  • 158069-75-1

FDA UNII

  • 054053Y03I

System Generated Number

  • 0158069751

Structure Descriptors

InChI

1S/C20H23N3O11/c1-3-22(4-2)18(28)10(8-21)5-9-6-11(23(31)32)13(24)12(7-9)33-20-16(27)14(25)15(26)17(34-20)19(29)30/h5-7,14-17,20,24-27H,3-4H2,1-2H3,(H,29,30)/b10-5+/t14-,15-,16+,17-,20+/m0/s1

InChIKey

QFIJKZUWSRMQEH-IJKJBMBDSA-N

Smiles

CCN(CC)C(=O)/C(=C/c1cc(c(c(c1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)[N+](=O)[O-])/C#N