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Substance Name: O-Desmethylbouvardin
RN: 88360-88-7
InChIKey: YOCWDXULSGQNRW-UHFFFAOYSA-N

Note

  • Metabolite of bouvardin; methoxy moiety on benzene ring replaced by hydroxy moiety.

Molecular Formula

  • C39-H46-N6-O10

Molecular Weight

  • 758.824
 
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Names and Synonyms

Name of Substance

  • O-Desmethylbouvardin

Synonyms

  • Desmethylbouvardin
  • NSC 324579
  • O-Demethylbouvardin
  • O-Desmethylbouvardin

Systematic Name

  • Bouvardin, 3-(N-methyl-L-tyrosine)-

Registry Numbers

CAS Registry Number

  • 88360-88-7

System Generated Number

  • 0088360887

Structure Descriptors

InChI

1S/C39H46N6O10/c1-20-34(49)41-21(2)37(52)43(4)28(17-23-7-12-26(46)13-8-23)36(51)42-22(3)38(53)45(6)32-33(48)25-10-14-27(15-11-25)55-31-19-24(9-16-30(31)47)18-29(35(50)40-20)44(5)39(32)54/h7-16,19-22,28-29,32-33,46-48H,17-18H2,1-6H3,(H,40,50)(H,41,49)(H,42,51)

InChIKey

YOCWDXULSGQNRW-UHFFFAOYSA-N

Smiles

c1(ccc(cc1)O)C[C@@H]1C(N[C@@H](C(N([C@@H]2[C@@H](c3ccc(Oc4c(ccc(c4)C[C@@H](C(=O)N[C@@H](C(N[C@@H](C(N1C)=O)C)=O)C)N(C2=O)C)O)cc3)O)C)=O)C)=O