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Substance Name: (L-MeAbu5)nodularin
RN: 146235-53-2
InChIKey: ASTBUYIOZHDWOR-JTAPVJJASA-N

Molecular Formula

  • C41-H62-N8-O10

Molecular Weight

  • 826.9868
 
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Names and Synonyms

Results Name

  • (L-MeAbu5)nodularin

Synonym

  • (L-MeAbu5)nodularin

Systematic Name

  • Cyclo(N-methyl-L-2-aminobutanoyl-erythro-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyl-3-aminodecanoyl-D-gamma-glutamyl)

Registry Numbers

CAS Registry Number

  • 146235-53-2

System Generated Number

  • 0146235532

Structure Descriptors

InChI

1S/C41H62N8O10/c1-8-12-35(53)49(36(54)27(5)29(42)16-15-24(2)19-25(3)32(59-7)20-28-13-10-9-11-14-28)41(23-50,47-6)26(4)22-40(48-39(45)46,34(52)21-31(44)38(57)58)33(51)18-17-30(43)37(55)56/h9-11,13-16,19,23,25-26,30-32,47H,8,12,17-18,20-22,42-44H2,1-7H3,(H,55,56)(H,57,58)(H4,45,46,48)/b16-15+,24-19+,29-27-/t25-,26-,30-,31-,32-,40?,41-/m0/s1

InChIKey

ASTBUYIOZHDWOR-JTAPVJJASA-N

Smiles

CCCC(=O)N(C(=O)/C(=C(/C=C/C(=C/[C@H](C)[C@H](Cc1ccccc1)OC)/C)\N)/C)[C@@](C=O)([C@@H](C)CC(C(=O)CC[C@@H](C(=O)O)N)(C(=O)C[C@@H](C(=O)O)N)NC(=N)N)NC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 150ug/kg (0.15mg/kg)   Chemical Research in Toxicology. Vol. 6, Pg. 151, 1993.