Withaferin A

CAT: 0498-bs-75255C-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0498-bs-75255C-01Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

5119-48-2

Conjugation

Unconjugated

Purity

>98% (HPLC)

Buffer

Solid

Solubility

Soluble in DMSO (10mg/ml), DMF, 100% ethanol (5mg/ml), methanol (5mg/ml) or ethyl acetate. Insoluble in water.

Smiles

O=C1[C@@]2(C)[C@@]([C@H]3C[C@]4([H])C2CC[C@@]5(C)C4CC[C@@H]5[C@@H]([C@]6([H])OC(C(CO)=C(C)C6)=O)C)(O3)[C@@H](O)C=C1

Molecular Formula

C28H38O6

Molecular Weight

470.6

Storage Conditions

Stable for 2 years after receipt when stored at -20°C. Stock solutions are stable for 3 months when stored at -20°C.

Appearance

White to off-white solid.

Chemical Information

Withaferin A

Withaferin A is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 27 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Physalis longifolia, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an apoptosis inducer. It is an epoxy steroid, a primary alcohol, a delta-lactone, a secondary alcohol, a 27-hydroxy steroid, an ergostanoid, an enone, a 4-hydroxy steroid and a withanolide.

CAS Number	5119-48-2
PubChem CID	265237
IUPAC Name	(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Molecular Formula	C28H38O6
Molecular Weight	470.6
XLogP	3.8
Topological Polar Surface Area	96.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	34
Formal Charge	0
Complexity	999

SMILES

CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO

InChI

InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1

InChIKey

DBRXOUCRJQVYJQ-CKNDUULBSA-N

Chemical Structure

2D Structure

CAS: 5119-48-2

CID: 265237

Formula: C28H38O6

MW: 470.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	470.6
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	470.26683893
Monoisotopic Mass	470.26683893
Topological Polar Surface Area	96.4 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	999
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
257107	Withaferin A

Withaferin A

Chemical Information

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