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Substance Name: Bouvardin, 5-(N-methyl-L-tyrosine)-, hexanoate (ester), hydrate
RN: 86229-74-5
InChIKey: NTCNEPWCHAMVJM-UHFFFAOYSA-N

Molecular Formula

  • C46-H58-N6-O10.H2-O

Molecular Weight

  • 854.9962
 
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Names and Synonyms

Synonym

  • 5-(N-Methyl-L-tyrosine)bouvardin hexanoate hydrate

Systematic Name

  • Bouvardin, 5-(N-methyl-L-tyrosine)-, hexanoate (ester), hydrate

Registry Numbers

CAS Registry Number

  • 86229-74-5

System Generated Number

  • 0086229745

Molecular Formulas

Molecular Formula

  • C46-H58-N6-O10.H2-O

Molecular Formula Fragments

  • C46-H58-N6-O10
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C46H58N6O10/c1-9-10-11-12-40(53)62-38-22-17-32-25-36-42(55)47-27(2)41(54)48-28(3)44(57)50(5)35(23-30-13-18-33(60-8)19-14-30)43(56)49-29(4)45(58)52(7)37(46(59)51(36)6)24-31-15-20-34(21-16-31)61-39(38)26-32/h13-22,26-29,35-37H,9-12,23-25H2,1-8H3,(H,47,55)(H,48,54)(H,49,56)

InChIKey

NTCNEPWCHAMVJM-UHFFFAOYSA-N

Smiles

CCCCCC(=O)Oc1ccc2cc1Oc3ccc(cc3)CC4C(=O)N(C(C2)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N4C)C)Cc5ccc(cc5)OC)C)C)C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 14500ug/kg (14.5mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 32, Pg. 3216, 1984.
mouse LD50 intravenous 35900ug/kg (35.9mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 32, Pg. 3216, 1984.