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Substance Name: Gitoxin, 3',3''-diacetate
RN: 20403-61-6
InChIKey: ZVNJWBWFCJNGFM-HSFSOFARSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C45-H68-O16

Molecular Weight

  • 865.016
 
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Names and Synonyms

Name of Substance

  • Gitoxin, 3',3''-diacetate

Synonyms

  • Diacetylgitoxin gamma,delta
  • Gitoxin, 3',3''-diacetate

Systematic Name

  • Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-3-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14,16-dihydroxy-, (3-beta,5-beta,16-beta)-

Registry Numbers

CAS Registry Number

  • 20403-61-6

System Generated Number

  • 0020403616

Structure Descriptors

InChI

1S/C45H68O16/c1-21-40(51)31(48)16-36(54-21)60-41-23(3)56-38(18-34(41)58-25(5)47)61-42-22(2)55-37(17-33(42)57-24(4)46)59-28-10-12-43(6)27(15-28)8-9-30-29(43)11-13-44(7)39(26-14-35(50)53-20-26)32(49)19-45(30,44)52/h14,21-23,27-34,36-42,48-49,51-52H,8-13,15-20H2,1-7H3/t21-,22-,23-,27-,28+,29+,30-,31+,32+,33+,34+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45?/m1/s1

InChIKey

ZVNJWBWFCJNGFM-HSFSOFARSA-N

Smiles

C1[C@@H](C[C@H]2CC[C@H]3[C@@]4(C[C@@H]([C@@H](C=5COC(=O)C5)[C@@]4(C)CC[C@H]3[C@@]2(C1)C)O)O)O[C@@H]1C[C@H](OC(=O)C)[C@H](O[C@@H]2C[C@H](OC(=O)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](O3)C)[C@H](O2)C)[C@H](O1)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo unreported 1762ug/kg (1.762mg/kg)   Archiv der Pharmazie und Berichte der Deutschen Pharmazeutischen Gesellschaft. Vol. 302, Pg. 321, 1969.