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1264-51-3

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Basic Information
CAS No.: 1264-51-3
Name: beta-acetyldigitoxin
Molecular Structure:
Molecular Structure of 1264-51-3 (beta-acetyldigitoxin)
Formula: C43H66 O14
Molecular Weight: 807.09
Synonyms: Digitoxin,4'''-acetate (8CI); 4'''-Acetyldigitoxin; Acedoxin; b-Acetyldigitoxin; b-Monoacetyldigitoxin
Density: 1.31g/cm3
Boiling Point: 902.2°Cat760mmHg
Flash Point: 265°C
Safety: Poison by ingestion and intravenous routes. When heated to decomposition it emits acrid smoke and fumes. See also DIGITOXIN.
PSA: 188.90000
LogP: 3.81810
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Chemistry

The Molecular Structure of Digitoxin, acetate, beta- (CAS NO.1264-51-3):

Molecular Formula: C43H66O14
Molecular Weight: 806.975740 g/mol
IUPAC: [4-hydroxy-6-[4-hydroxy-6-[4-hydroxy-6-[[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate 
Density: 1.31 g/cm3
Flash Point: 265 °C
Enthalpy of Vaporization: 148.92 kJ/mol
Boiling Point: 902.2 °C at 760 mmHg Vapour Pressure: 0 mmHg at 25°C
Nominal Mass: 806 Da
Average Mass: 806.9757 Da
Monoisotopic Mass: 806.445257 Da
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.94
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 5.5): 101.54
ACD/BCF (pH 7.4): 101.54
ACD/KOC (pH 5.5): 950.54
ACD/KOC (pH 7.4): 950.54
Polar Surface Area: 144.9Å2
Index of Refraction: 1.582
Molar Refractivity: 204.45 cm3
Molar Volume: 611.9 cm3
Surface Tension: 59 dyne/cm

Toxicity Data With Reference

1.    

ivn-cat LD50:476 µg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 111 (1954),365.
2.    

orl-gpg LD50:50 mg/kg

     AIPTAK    Archives Internationales de Pharmacodynamie et de Therapie. 159 (1966),1.
3.    

ivn-gpg LDLo:1750 µg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 15 (1965),481.

Safety Profile

Poison by ingestion and intravenous routes. When heated to decomposition it emits acrid smoke and fumes. See also DIGITOXIN.

Specification

 Digitoxin, acetate, beta- (CAS NO.1264-51-3) is also called as beta-Acetyldigitoxin ; 4-18-00-01479 (Beilstein Handbook Reference) ; BRN 0077281 ; Digitoxigenin + 2-digitoxose + 1-acetyl-(4)-digitose ; Digitoxigenin + 2-digitoxose + 1-acetyl-(4)-digitose [German] ; Digitoxigenin + 2-digitoxose + acetyl-(3)-digitoxose ; Digitoxigenin + 2-digitoxose + acetyl-(3)-digitoxose [German] .