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Substance Name: alpha-Acetyldigoxin
RN: 5511-98-8
UNII: Q28IFH7A50
InChIKey: HWKJSYYYURVNQU-DXJNJSHLSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C43-H66-O15

Molecular Weight

  • 822.9794
 
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Names and Synonyms

Name of Substance

  • alpha-Acetyldigoxin

Synonyms

  • 3'''-Acetyldigoxin
  • Acetyl-digoxin-alpha
  • Desglucolanatoside C
  • Digorid A
  • Digoxigenin + zuckerkette wie bie acetyl-digitoxin A
  • Digoxigenin + zuckerkette wie bie acetyl-digitoxin A [German]
  • Digoxin, 3'''-acetate
  • EINECS 226-855-1
  • Lanadigin
  • Lanatilin
  • Sandolanid
  • UNII-Q28IFH7A50

Systematic Names

  • Card-20(22)-enolide, 3-((O-3-O-acetyl-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)-12,14-dihydroxy-, (3beta,5beta,12beta)-
  • Digoxin, acetate, alpha-

Registry Numbers

CAS Registry Number

  • 5511-98-8

FDA UNII

  • Q28IFH7A50

Other Registry Numbers

  • 11018-80-7
  • 1289-54-9

System Generated Number

  • 0005511988

Structure Descriptors

InChI

1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1

InChIKey

HWKJSYYYURVNQU-DXJNJSHLSA-N

Smiles

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)OC(=O)C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 oral 200ug/kg (0.2mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 159, Pg. 1, 1966.
cat LDLo intraduodenal 494ug/kg (0.494mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 1765, 1970.
cat LDLo intravenous 230ug/kg (0.23mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 22, Pg. 1854, 1972.
guinea pig LD50 oral 3300ug/kg (3.3mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 159, Pg. 1, 1966.
guinea pig LDLo intravenous 1880ug/kg (1.88mg/kg)   Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 70, Pg. 39, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.97 (none)   EXP
Water Solubility 0.109 mg/L 25 EST
Vapor Pressure 1.46E-30 mm Hg 25 EST
Henry's Law Constant 3.03E-28 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.39E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.