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7242-04-8

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Basic Information
CAS No.: 7242-04-8
Name: Pengitoxin
Article Data: 3
Molecular Structure:
Molecular Structure of 7242-04-8 (Pengitoxin)
Formula: C51H74O19
Molecular Weight: 991.137
Synonyms: Pengitoxin;Pentaacetylgitoxin;Cordoval;Carnacid-cor;Pengitossina [DCIT];Pengitoxina [INN-Spanish];Pengitoxinum [INN-Latin];Card-20(22)-enolide,16-(acetyloxy)-3-[(O-3,- 4-di-O-acetyl-2,6-dideoxy-a-D-ribohexopyranosyl-( 1f4)-O-3-O-acetyl-2,6- dideoxy-a-D-ribo-hexopyranosyl-(1f4)-3-Oacetyl- 2,6-dideoxy-a-D-ribo-hexopyranosyl)- oxy]-14-hydroxy-,(3a,5a,16a)-;Penta-O-acetylgitoxin;27071-80-3;Pengitoxine [INN-French];[4-acetyloxy-6-[4-acetyloxy-6-[4-acetyloxy-6-[[16-acetyloxy-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-methyl-oxan-3-yl]oxy-2-methyl-oxan-3-yl]oxy-2-methyl-oxan-3-yl] acetate;Pengitoxin [INN];Pentagit;
EINECS: 230-645-5
Density: 1.3g/cm3
Melting Point: 151-155°
Boiling Point: 923.5°Cat760mmHg
Flash Point: 254.4°C
Solubility: 11.89mg/L(temperature not stated)
Safety: A deadly poison by ingestion, intraperitoneal, and intravenous routes. Used as a cardiotonic agent. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 233.41000
LogP: 5.07210
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Chemistry

Name of Substance: Pengitoxin [INN] 
CAS Registry Number: 7242-04-8 
Synonyms: Carnacid-cor ; Cordoval ; EINECS 230-645-5 ; Pengitossina ; Pengitossina [DCIT] ; Pengitoxin ; Pengitoxina ; Pengitoxina [INN-Spanish] ; Pengitoxine ; Pengitoxine [INN-French] ; Pengitoxinum ; Pengitoxinum [INN-Latin] ; Penta-O-acetylgitoxin ; Pentaacetylgitoxin ; Pentagit ; Gitoxin pentaacetate 
IUPAC Name: [3-[4-acetyloxy-5-[4-acetyloxy-5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-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 
Molecular Weight: 991.12186 [g/mol]
Molecular Formula: C51H74O19
XLogP3: 3.9
H-Bond Donor: 1
H-Bond Acceptor: 19 
Surface Tension: 54.9 dyne/cm
Density: 1.3 g/cm3
Flash Point: 254.4 °C
Enthalpy of Vaporization: 152.43 kJ/mol
Boiling Point: 923.5 °C at 760 mmHg 
Following is the molecular structure of Pengitoxin [INN] (CAS NO.7242-04-8) is:

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intraperitoneal 230ug/kg (0.23mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.
cat LD50 oral 200ug/kg (0.2mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 159, Pg. 1, 1966.
guinea pig LD50 oral 1mg/kg (1mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 159, Pg. 1, 1966.
mouse LD50 intraperitoneal 6400ug/kg (6.4mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.
rat LD50 intravenous 21mg/kg (21mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.

Safety Profile

A deadly poison by ingestion, intraperitoneal, and intravenous routes. Used as a cardiotonic agent. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

Descriptors computed from structure, you can know some information about Pengitoxin [INN] (CAS NO.7242-04-8) :
Canonical SMILES: CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC(=O)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C51H74O19/c1-24-46(67-31(8)56)37(63-27(4)52)20-43(61-24)69-48-26(3)62-44(21-39(48)65-29(6)54)70-47-25(2)60-42(19-38(47)64-28(5)53)68-34-13-15-49(9)33(18-34)11-12-36-35(49)14-16-50(10)45(32-17-41(57)59-23-32)40(66-30(7)55)22-51(36,50)58/h17,24-26,33-40,42-48,58H,11-16,18-23H2,1-10H3
InChIKey: JDYLJSDIEBHXPO-UHFFFAOYSA-N