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:
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. |
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.
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
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