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Basic Information
CAS No.: 7242-07-1
Name: 16-ACETYLGITOXIN
Article Data: 1
Molecular Structure:
Molecular Structure of 7242-07-1 (16-ACETYLGITOXIN)
Formula: C43H66O15
Molecular Weight: 822.988
Density: 1.34g/cm3
Boiling Point: 925.6°Cat760mmHg
Flash Point: 272°C
Safety: Deadly poison by ingestion, intraperitoneal and intravenous routes. When heated to decomposition it emits acrid smoke and fumes. See also GITOXIN.
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Chemistry

Chemistry informtion about 16-Acetylgitoxin(CAS NO.7242-07-1) is:
IUPAC Name: [3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-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-16-yl] acetate
Synonyms: Acetyl-16-Gitoxine ; Gitoxin,16-Acetate ; Gitoxin16-Beta-Acetate ; 16-Acetylgitoxin ; Acetylgitoxin, 16- ; 336 N 
Canonical SMILES: CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)OC(=O)C)O)C)C)C)C)O)O
InChI: InChI=1S/C43H66O15/c1-20-38(49)29(45)15-35(52-20)57-40-22(3)54-36(17-31(40)47)58-39-21(2)53-34(16-30(39)46)56-26-9-11-41(5)25(14-26)7-8-28-27(41)10-12-42(6)37(24-13-33(48)51-19-24)32(55-23(4)44)18-43(28,42)50/h13,20-22,25-32,34-40,45-47,49-50H,7-12,14-19H2,1-6H3
InChIKey: NEBPBFLVSYFRQE-UHFFFAOYSA-N
Molecular Weight: 822.97514 [g/mol]
Molecular Formula: C43H66O15
XLogP3: 2.1
H-Bond Donor: 5
H-Bond Acceptor: 15
EINECS: 230-646-0 
Density: 1.34 g/cm3
Flash Point: 272 °C
Enthalpy of Vaporization: 152.78 kJ/mol
Boiling Point: 925.6 °C at 760 mmHg
Following is the molecular structure of 16-Acetylgitoxin(CAS NO.7242-07-1) is:

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intraperitoneal 148ug/kg (0.148mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.
cat LD50 intravenous 610ug/kg (0.61mg/kg)   "Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963Vol. -, Pg. 187, 1963.
cat LD50 oral 120ug/kg (0.12mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 159, Pg. 1, 1966.
guinea pig LD50 oral 2500ug/kg (2.5mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 159, Pg. 1, 1966.
mouse LD50 intraperitoneal 6800ug/kg (6.8mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.
rat LD50 intravenous 16500ug/kg (16.5mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.

Safety Profile

Deadly poison by ingestion, intraperitoneal and intravenous routes. When heated to decomposition it emits acrid smoke and fumes. See also GITOXIN.

Specification

16-Acetylgitoxin(CAS NO.7242-07-1) is a main cardioactive metabolite of penta-acetylgitoxin.