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Substance Name: 16-Isovalerylgitoxin
RN: 26184-94-1
InChIKey: WAUXRNRLQUPPMA-HHTDSMBASA-N

Molecular Formula

  • C46-H72-O15

Molecular Weight

  • 865.06
 
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Names and Synonyms

Results Name

  • 16-Isovalerylgitoxin

Synonyms

  • 16-Isovalerylgitoxin
  • 3-((O-2,6-Dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-16-(3-methyl-1-oxobutoxy)card-20(22)-enolide (3beta,5beta,16beta)-

Systematic Names

  • 16-O-Isovalerylgitoxin
  • Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-16-(3-methyl-1-oxobutoxy)-, (3beta,5beta,16beta)-
  • Gitoxin, 16-isovalerate

Registry Numbers

CAS Registry Number

  • 26184-94-1

System Generated Number

  • 0026184941

Structure Descriptors

InChI

1S/C46H72O15/c1-22(2)14-36(51)59-34-20-46(53)30-9-8-27-16-28(10-12-44(27,6)29(30)11-13-45(46,7)40(34)26-15-35(50)54-21-26)58-37-18-32(48)42(24(4)56-37)61-39-19-33(49)43(25(5)57-39)60-38-17-31(47)41(52)23(3)55-38/h15,22-25,27-34,37-43,47-49,52-53H,8-14,16-21H2,1-7H3/t23-,24-,25-,27-,28+,29+,30-,31+,32+,33+,34?,37+,38+,39+,40-,41-,42-,43-,44+,45-,46+/m1/s1

InChIKey

WAUXRNRLQUPPMA-HHTDSMBASA-N

Smiles

C1[C@@]2([C@@]([C@H]3[C@H]([C@@]4([C@@H](C[C@@H](O[C@H]5C[C@@H]([C@H](O[C@H]6C[C@@H]([C@H](O[C@H]7C[C@@H]([C@H](O)[C@H](O7)C)O)[C@H](O6)C)O)[C@H](O5)C)O)CC4)CC3)C)C1)(C[C@@H]([C@H]2C=1COC(C1)=O)OC(CC(C)C)=O)O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intravenous 2270ug/kg (2.27mg/kg)   Journal of Medicinal Chemistry. Vol. 13, Pg. 1029, 1970.