CAS No.630-60-4,G-STROPHANTHIN Suppliers

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Basic Information

Molecular Structure:
CAS No.:	630-60-4
Name:	G-STROPHANTHIN
Article Data:	1

Formula:	C₂₉H₄₄O₁₂
Molecular Weight:	584.661
Synonyms:	Ouabain(8CI);Acocantherin;Astrobain;Gratibain;Gratus strophanthin;Kombetin;NSC 25485;Ouabaine;Purostrophan;Rectobaina;Solufantina;Strodival;Strophalen;Strophoperm;Strophosan;Uabaina;Uabanin;g-Strophanthin;(1β,3β,5β,11α)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-enolide;Card-20(22)-enolide,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxy-,(1b,3b,5b,11a)-;1β,3β,5β,11α,14,19-Hexahydroxycard-20(22)-enolide 3-(6-deoxy-α-L-mannopyranoside);
EINECS:	211-139-3
Density:	1.52 g/cm³
Melting Point:	200°C
Boiling Point:	838.219 °C at 760 mmHg
Flash Point:	272.893 °C
Solubility:	Soluble in water, boiling water, ethanol, boiling ethanol, pentanol and dioxane. Slightly soluble in ethyl ether, chloroform and ethyl acetate
Appearance:	Odorless, white crystals or crystalline powder as an octahydrate
Hazard Symbols:	T
Risk Codes:	23/25-33
Safety:	45
Transport Information:	UN 1544 6.1/PG 1
PSA:	206.60000
LogP:	-1.51500

Synthetic route

: 1018988-68-5
C52H58O16

: 630-60-4
ouabain

Conditions

Conditions	Yield
With sodium carbonate In methanol at 20℃; for 1h;	88%

: 630-60-4
ouabain

: 27607-77-8
trimethylsilyl trifluoromethanesulfonate

: 1α,2',3',11α,19-hexa-[(trimethylsilyl)oxy]-3β-[(α-L-rhamnopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide

Conditions

Conditions	Yield
With pyridine at 20℃; for 1h;	95%

: 630-60-4
ouabain

: C29H42O12

Conditions

Conditions	Yield
With 4-methyl-morpholine; 6C6H15P4CF3O3S(1-)2Ru(2+); acetone at 65℃; for 3.5h; Inert atmosphere; Sealed tube;	92%

: 630-60-4
ouabain

: 931-94-2
1,1-dimethoxycyclopentane

: C34H50O12

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In tetrahydrofuran at 23℃; for 16h;	91%

: 630-60-4
ouabain

: 67-64-1
acetone

: 326805-71-4
4-((3R,3aR,5R,5aS,5bR,9aR,11S,12aS,14aR,14bS)-5,12a,14b-trihydroxy-11-(((3aR,4R,6S,7S,7aR)-7-hydroxy-2,2,6-trimethyltetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-4-yl)oxy)-3a,8,8-trimethylhexadecahydro-6H-cyclopenta[7,8]phenanthro[4,4a-d][1,3]dioxin-3-yl)furan-2(5H)-one

Conditions

Conditions	Yield
With hydrogenchloride at 25℃; for 2h;	89%
With hydrogenchloride at 20℃;	84%
With hydrogenchloride In water at 20℃; for 2h;	84%

: 630-60-4
ouabain

: 108-24-7
acetic anhydride

: 57198-85-3
(2R,3R,4R,5S,6S)-2-(((1R,3S,5S,10R,11R,13R,14S,17R)-1,11-diacetoxy-10-(acetoxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-6-methyltetrahydro-2H-pyran-3,4,5-triyl triacetate

Conditions

Conditions	Yield
Reflux;	88%
for 1.5h; Heating;	71%
With pyridine

: 630-60-4
ouabain

: 80522-42-5
triisopropylsilyl trifluoromethanesulfonate

: 292068-65-6
3',19-di-[(triisopropylsilyl)oxy]-3β-[(α-L-rhamnopyranosyl)oxy]-1β,5,11α,14-tetrahydroxycard-20(22)-enolide

Conditions

Conditions	Yield
With 1H-imidazole In N,N-dimethyl-formamide for 1.5h;	88%
With pyridine at 20℃; for 1h;	33%

: 630-60-4
ouabain

: 80522-42-5
triisopropylsilyl trifluoromethanesulfonate

: 1β,3',19-tri-[(triisopropylsilyl)oxy]-3β-[(α-L-rhamnopyranosyl)oxy]-5,11α,14-trihydroxycard-20(22)-enolide

Conditions

Conditions	Yield
With pyridine at 20℃; for 1h;	87%

: 630-60-4
ouabain

: 1042149-56-3
(Z)-4-hydroxy-3-((1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)but-2-enoic acid

Conditions

Conditions	Yield
With lithium hydroxide In tetrahydrofuran at 20℃; Saponification;	79%

: 630-60-4
ouabain

: 70122-89-3
tert-butyl allyl carbonate

: C32H48O12

Conditions

Conditions	Yield
Stage #1: ouabain With dihydroxy-methyl-borane In tetrahydrofuran; isopropyl alcohol Glovebox; Inert atmosphere; Stage #2: tert-butyl allyl carbonate With tris(dibenzylideneacetone)dipalladium chloroform complex; triphenylphosphine In tetrahydrofuran; isopropyl alcohol at 25℃; for 16.16h; Glovebox; Inert atmosphere; Sealed tube;	74%

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Consensus Reports

EPA Extremely Hazardous Substances List. Reported in EPA TSCA Inventory.

Specification

The Ouabain, with the CAS registry number 630-60-4, is also known as G-Strophanthin. It belongs to the product categories of Biochemistry; Glycosides; Rhamnose; Steroidglycosides; Steroids; Sugars. Its EINECS number is 211-139-3. This chemical's molecular formula is C₂₉H₄₄O₁₂ and molecular weight is 584.65. What's more, its systematic name is (1β,3β,5β,11α)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-enolide. Its classification codes are: (1)Cardiotonic agents; (2)Cardiovascular Agents; (3)Drug / Therapeutic Agent; (4)Enzyme inhibitors; (5)Mutation data; (6)Natural Product; (7)Protective Agents. This chemical is used to produce rapid digitalization in acute congestive heart failure, and it is also recommended in treatment of atrial or nodal paroxysmal tachycardia and atrial flutter. It is a cardioactive glycoside consisting of rhamnose and ouabagenin, obtained from the seeds of Strophanthus gratus and other plants of the Apocynaceae. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides.

Physical properties of Ouabain are: (1)ACD/LogP: -2.205; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2.21; (4)ACD/LogD (pH 7.4): -2.21; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.51; (8)ACD/KOC (pH 7.4): 1.51; (9)#H bond acceptors: 12; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 206.6 Å²; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 141.172 cm³; (15)Molar Volume: 384.679 cm³; (16)Polarizability: 55.965×10^-24cm³; (17)Surface Tension: 83.78 dyne/cm; (18)Density: 1.52 g/cm³; (19)Flash Point: 272.893 °C; (20)Enthalpy of Vaporization: 138.556 kJ/mol; (21)Boiling Point: 838.219 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Uses of Ouabain: it can be used to produce 1b,3',19-tri-[(tert-butyldimethylsilyl)oxy]-3b-[(a-L-rhamnopyranosyl)oxy]-5,11a,14-trihydroxycard-20(22)-enolide. It will need reagent imidazole and solvent dimethylformamide with the reaction time of 2 hours. The yield is about 72%.

Ouabain can be used to produce 1b,3',19-tri-[(tert-butyldimethylsilyl)oxy]-3b-[(a-L-rhamnopyranosyl)oxy]-5,11a,14-trihydroxycard-20(22)-enolide

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic by inhalation and if swallowed. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1OC/C(=C/1)[C@H]2CC[C@@]6(O)[C@]2(C)C[C@@H](O)[C@H]4[C@H]6CC[C@]5(O)C[C@@H](O[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C)C[C@@H](O)[C@]45CO
(2)Std. InChI: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
(3)Std. InChIKey: LPMXVESGRSUGHW-HBYQJFLCSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LD50	intraperitoneal	100ug/kg (.1mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.
cat	LD50	intravenous	100ug/kg (.1mg/kg)		Proceedings of the Society for Experimental Biology and Medicine. Vol. 35, Pg. 316, 1936.
cat	LDLo	intraduodenal	820ug/kg (.82mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 557, 1958.
cat	LDLo	oral	5mg/kg (5mg/kg)		Farmacognosia. Vol. 13, Pg. 375, 1953.
cat	LDLo	subcutaneous	150ug/kg (.15mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 23, Pg. 1125, 1973.
cat	LDLo	unreported	90ug/kg (.09mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 148, Pg. 471, 1964.
dog	LDLo	intravenous	54ug/kg (.054mg/kg)	CARDIAC: CHANGE IN RATE	Journal of Pharmacology and Experimental Therapeutics. Vol. 179, Pg. 447, 1971.
dog	LDLo	oral	1500ug/kg (1.5mg/kg)		"Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
dog	LDLo	subcutaneous	100ug/kg (.1mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 23, Pg. 1125, 1973.
frog	LD50	intravenous	250ug/kg (.25mg/kg)		Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 61, Pg. 231, 1965.
frog	LD50	parenteral	370ug/kg (.37mg/kg)		Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 53, Pg. 995, 1957.
frog	LDLo	subcutaneous	400ug/kg (.4mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 23, Pg. 1125, 1973.
guinea pig	LD50	intraperitoneal	210ug/kg (.21mg/kg)		Acta Biologica et Medica Germanica. Vol. 12, Pg. 434, 1964.
guinea pig	LD50	intravenous	228ug/kg (.228mg/kg)		Acta Biologica et Medica Germanica. Vol. 12, Pg. 434, 1964.
guinea pig	LD50	oral	8280ug/kg (8.28mg/kg)		United States Patent Document. Vol. #4230702,
guinea pig	LD95	intraduodenal	3340ug/kg (3.34mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 557, 1958.
guinea pig	LDLo	intraarterial	40ug/kg (.04mg/kg)		Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 131, Pg. 171, 1928.
guinea pig	LDLo	intramuscular	220ug/kg (.22mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 52, Pg. 1, 1934.
guinea pig	LDLo	subcutaneous	100ug/kg (.1mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 23, Pg. 1125, 1973.
monkey	LDLo	intravenous	102ug/kg (.102mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 13, Pg. 412, 1963.
mouse	LD50	intracrebral	69ug/kg (.069mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Pharmacological Research Communications. Vol. 6, Pg. 417, 1974.
mouse	LD50	intraperitoneal	11mg/kg (11mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 165, 1965.
mouse	LD50	intravenous	2200ug/kg (2.2mg/kg)		Proceedings of the Society for Experimental Biology and Medicine. Vol. 118, Pg. 756, 1965.
mouse	LD50	oral	5mg/kg (5mg/kg)		Japanese Journal of Toxicology. Vol. 4, Pg. 105, 1991.
mouse	LD50	subcutaneous	5mg/kg (5mg/kg)		Japanese Journal of Toxicology. Vol. 4, Pg. 105, 1991.
pigeon	LDLo	intramuscular	330ug/kg (.33mg/kg)		Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 149, Pg. 306, 1909.
pigeon	LDLo	intravenous	183ug/kg (.183mg/kg)	CARDIAC: CHANGE IN RATE GASTROINTESTINAL: NAUSEA OR VOMITING CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION)	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 126, Pg. 412, 1960.
pigeon	LDLo	oral	14mg/kg (14mg/kg)		Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 149, Pg. 306, 1909.
rabbit	LD50	intravenous	252ug/kg (.252mg/kg)		Pharmacological Research Communications. Vol. 13, Pg. 571, 1981.
rabbit	LDLo	intramuscular	1mg/kg (1mg/kg)		Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 149, Pg. 306, 1909.
rabbit	LDLo	oral	7mg/kg (7mg/kg)		Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 149, Pg. 306, 1909.
rabbit	LDLo	subcutaneous	100ug/kg (.1mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 23, Pg. 1125, 1973.
rat	LD50	intravenous	14mg/kg (14mg/kg)		Toxicology and Applied Pharmacology. Vol. 20, Pg. 44, 1971.
rat	LD50	unreported	125mg/kg (125mg/kg)		Toxicology and Applied Pharmacology. Vol. 22, Pg. 336, 1972.
rat	LDLo	subcutaneous	50mg/kg (50mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 23, Pg. 1125, 1973.