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11005-63-3

Basic Information
CAS No.: 11005-63-3
Name: K-STROPHANTHIN
Molecular Structure:
Molecular Structure of 11005-63-3 (K-STROPHANTHIN)
Formula: C36H54O14
Molecular Weight: 710.90
Synonyms: k-Strophanthin(8CI);
EINECS: 234-239-9
Density: 1.42g/cm3
Melting Point: 165 °C
Boiling Point: 877.1°C at 760 mmHg
Flash Point: 270.1°C
Solubility: 22.73g/L(25 oC)
Hazard Symbols: 3
Risk Codes: 23/25-33
Safety: Poison by ingestion, intraperitoneal, subcutaneous, and intravenous routes. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 210.90000
LogP: 0.25750
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Specification

k-Strophanthin, its cas register number is 11005-63-3. It also can be called Strophanthin K; Kombe-strophanthin; and Strophanthin. k-Strophanthidin is a cardenolide found in species of the genus Strophanthus. It is the aglycone of k-strophanthin, an analogue of ouabain. k-strophanthin is found in the ripe seeds of Strophanthus kombé and in the lily Convallaria. It is white or yellowish powder contg as much as 10% water, which it does not lose entirely without decompn.

Physical properties about k-Strophanthin are: (1)ACD/LogP: -1.83; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.83; (4)ACD/LogD (pH 7.4): -1.83; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.41; (8)ACD/KOC (pH 7.4): 2.41; (9)#H bond acceptors: 14; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 14; (12)Index of Refraction: 1.613; (13)Molar Refractivity: 174 cm3; (14)Molar Volume: 499.491 cm3; (15)Polarizability: 68.979 10-24cm3; (16)Surface Tension: 70.3649978637695 dyne/cm; (17)Density: 1.423 g/cm3; (18)Flash Point: 270.106 °C ; (19)Enthalpy of Vaporization: 144.813 kJ/mol; (20)Boiling Point: 877.07 °C at 760 mmHg

You can still convert the following datas into molecular structure:
(1)InChI=1S/C37H56O13/c1-19-33(50-26-12-20(16-38)30(41)32(43)31(26)42)27(46-3)14-29(48-19)49-22-4-9-35(18-39)24-5-8-34(2)23(21-13-28(40)47-17-21)7-11-37(34,45)25(24)6-10-36(35,44)15-22/h13,18-20,22-27,29-33,38,41-45H,4-12,14-17H2,1-3H3/t19-,20+,22?,23?,24?,25?,26+,27-,29+,30+,31-,32-,33?,34?,35?,36?,37-/m1/s1;
(2)InChIKey=ICLVTBHPYDRXBN-MAXQWQMNSA-N;
(3)SmilesC1[C@H]([C@@H]([C@H]([C@@H](O)[C@H]1O[C@@H]1[C@H](O[C@H](C[C@H]1OC)O[C@@H]1CC[C@@]2(C=O)[C@@](O)(C1)CC[C@@H]1[C@@H]2CC[C@@]2([C@@]1(CC[C@@H]2C=1COC(C1)=O)O)C)C)O)O)CO;

The toxicity data of k-Strophanthin is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intravenous 110ug/kg (.11mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 184, Pg. 181, 1937.
frog LD50 intravenous 690ug/kg (.69mg/kg)   Compilation of LD50 Values of New Drugs.
frog LD50 oral 16500ug/kg (16.5mg/kg)   Japanese Journal of Pharmacology. Vol. 9, Pg. 91, 1960.
 
frog LD50 subcutaneous 440ug/kg (.44mg/kg)   Japanese Journal of Pharmacology. Vol. 9, Pg. 91, 1960.
 
guinea pig LD50 intravenous 270ug/kg (.27mg/kg)   Compilation of LD50 Values of New Drugs.
mammal (species unspecified) LD50 unreported 2450ug/kg (2.45mg/kg)   Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 24(4), Pg. 42, 1990.
mammal (species unspecified) LDLo intravenous 222ug/kg (.222mg/kg)   Acta Pharmaceutica Jugoslavica. Vol. 24, Pg. 179, 1974.
mouse LD50 intraperitoneal 2400ug/kg (2.4mg/kg)   Strahlentherapie. Vol. 127, Pg. 245, 1965.
 
mouse LD50 intravenous 1750ug/kg (1.75mg/kg)   Farmakologiya i Toksikologiya Vol. 38, Pg. 311, 1975.
 
mouse LD50 subcutaneous 2mg/kg (2mg/kg)   Farmakologiya i Toksikologiya Vol. 28, Pg. 46, 1965.
 
pigeon LDLo oral 40mg/kg (40mg/kg)   "Ueber die Wirkung Verschiedener Gifte Auf Vogel, Dissertation," Forchheimer, L., Pharmakologischen Institut der Universitat Wurzburg, Fed. Rep. Ger., 1931Vol. -, Pg. -, 1931.
pigeon LDLo subcutaneous 600ug/kg (.6mg/kg)   "Ueber die Wirkung Verschiedener Gifte Auf Vogel, Dissertation," Forchheimer, L., Pharmakologischen Institut der Universitat Wurzburg, Fed. Rep. Ger., 1931Vol. -, Pg. -, 1931.
rabbit LDLo intravenous 200ug/kg (.2mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 185, Pg. 329, 1937.
rabbit LDLo oral 20mg/kg (20mg/kg)   "Ueber die Wirkung Verschiedener Gifte Auf Vogel, Dissertation," Forchheimer, L., Pharmakologischen Institut der Universitat Wurzburg, Fed. Rep. Ger., 1931Vol. -, Pg. -, 1931.
rabbit LDLo subcutaneous 250ug/kg (.25mg/kg)   "Ueber die Wirkung Verschiedener Gifte Auf Vogel, Dissertation," Forchheimer, L., Pharmakologischen Institut der Universitat Wurzburg, Fed. Rep. Ger., 1931Vol. -, Pg. -, 1931.
rat LD50 intravenous 7mg/kg (7mg/kg)   Archives of Toxicology. Vol. 54, Pg. 275, 1983.
 
rat LDLo subcutaneous 50mg/kg (50mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.