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Name	Withaferine A	EINECS	N/A
CAS No.	5119-48-2	Density	1.28
PSA	96.36000	LogP	3.35290
Solubility	N/A	Melting Point	252-253℃
Formula	C28H38 O6	Boiling Point	680.7°C at 760 mmHg
Molecular Weight	470.606	Flash Point	226.7°C
Transport Information	N/A	Appearance	N/A
Safety	A poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	5b-Ergosta-2,24-dien-26-oic acid,5,6b-epoxy-4b,22,27-trihydroxy-1-oxo-, d-lactone, (20S,22R)- (8CI);Withaferin A (7CI); 5,6-Epoxy-5H-cyclopenta[a]phenanthrene,ergosta-2,24-dien-26-oic acid deriv.; NSC 101088; NSC 273757; Withaferine;Withaferine A	Article Data	4

Withaferine A Synthetic route

: 1159096-16-8
2,3-dihydro-3β-O-sulfate withaferin A

: 5119-48-2
withaferin-A

Conditions

Conditions	Yield
With pyridine; potassium carbonate at 90℃; for 1h;	93%
With carbon dioxide In dimethyl sulfoxide at 37℃;

: 674-26-0
mevalonolactone

A: 5788-94-3
jaborosalactone A

B: 5119-48-2
withaferin-A

Conditions

Conditions	Yield
With Acnistus breviflorus In water for 72h;	A 4.0 mg B 5.6 mg

: 109-73-9
N-butylamine

: 5119-48-2
withaferin-A

: 2,3-dihydro-3β-(N-buthylamin)withaferin A

Conditions

Conditions	Yield
With aluminum oxide In dichloromethane at 20℃; for 20h; Inert atmosphere;	100%

: 108-24-7
acetic anhydride

: 5119-48-2
withaferin-A

: 22848-79-9
4,27-di-O-acetylwithaferin A

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 20℃; for 24h;	99%

: 5119-48-2
withaferin-A

: 2,3-dihydro-withaferin A

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen; triethylamine In ethanol for 1h;	98%

: 5119-48-2
withaferin-A

: 2,3-dihydro-3β-hydroxywithaferin A

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran; water at 0 - 20℃; for 8h;	98%

: 124-41-4
sodium methylate

: 5119-48-2
withaferin-A

: 3-β-methoxy-2,3-dihydrowithaferin A

Conditions

Conditions	Yield
In methanol at 20℃; for 0.75h; Inert atmosphere;	96%

: 18162-48-6
tert-butyldimethylsilyl chloride

: 5119-48-2
withaferin-A

: 1392820-18-6
withaferin A 27-tert-butyldimethylsilyl ether

Conditions

Conditions	Yield
With 1H-imidazole; dmap In dichloromethane at 20℃; for 3h;	94%
With 4-PP In N,N-dimethyl-formamide at 60℃; for 3h;	90%
With 1H-imidazole; dmap In dichloromethane at 20℃; for 2.5h;	89%
With dmap; triethylamine In dichloromethane at 20℃; for 12h; Reagent/catalyst;
With dmap; triethylamine In dichloromethane at 20℃; for 0.8h;	5.6 g

: 3282-30-2
pivaloyl chloride

: 5119-48-2
withaferin-A

A: 27-O-pivalylwithaferin A

B: 4,27-di-O-pivalylwithaferin A

Conditions

Conditions	Yield
With dmap; triethylamine In dichloromethane at 20℃; for 0.5h;	A 93% B 5%

: 5119-48-2
withaferin-A

: (22R)-4β,5β,27-trihydroxy-6α-iodo-1-oxowitha-2,24-dienolide

Conditions

Conditions	Yield
With iodine; triphenylphosphine In dichloromethane at 0 - 25℃; for 2h;	93%

Withaferine A Chemical Properties

Molecular structure of Withaferin A (CAS NO.5119-48-2) is:

Product Name: Withaferin A
CAS Registry Number: 5119-48-2
Molecular Weight: 470.59772 [g/mol]
Molecular Formula: C₂₈H₃₈O₆
XLogP3-AA: 3.8
H-Bond Donor: 2
H-Bond Acceptor: 6
Surface Tension: 55.1 dyne/cm
Density: 1.28 g/cm³
Flash Point: 226.7 °C
Enthalpy of Vaporization: 114.26 kJ/mol
Boiling Point: 680.7 °C at 760 mmHg
Vapour Pressure: 1.85E-21 mmHg at 25°C

Withaferine A Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	54mg/kg (54mg/kg)		Toxicon. Vol. 8, Pg. 154, 1970.

Withaferine A Safety Profile

A poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
Hazard Codes: Toxic T

Withaferine A Specification

Withaferin A , its cas register number is 5119-48-2. It also can be called 5-19-06-00604 (Beilstein Handbook Reference) ; BRN 1335150 ; NSC 273757 ; NSC-101088 ; WITHAFERIN DERIV JPR, IOWA U. COMPOUND ; Withaferine A ; (4beta,5beta,6beta,22R)-5,6-Epoxy-4,22,27-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid, delta-lactone ; 5-beta-Ergosta-2,24-dien-26-oic acid, 5,6-beta-epoxy-4-beta,22,27-trihydroxy-1-oxo-, delta-lactone, (20S,22R)- ; 5beta-Ergosta-2,24-dien-26-oic acid, 5,6beta-epoxy-4beta,22,27-trihydroxy-1-oxo-, delta-lactone, (20S,22R)-(8CI) ; Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, gamma-lactone, (4bta,5beta,6beta,22R)- . Withaferin A (CAS NO.5119-48-2) is should be isolated from leaves of Withania somnifera Dun.

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