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Bufalin

CAT: 0013-GTR19177890-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19177890-01Size:5 mg
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Description
Bufalin
CAS Number
465-21-4
Product Name Alternative
Bufalin, Na+/K+-ATPase, Na+/K+ ATPase, Inhibitor, inhibit, Sodium potassium pump
Field of Research
Pharmacology & Drug Discovery
Purity
98.00% (May vary between batches)
Solubility
DMSO:100 mg/mL (258.72 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:4 mg/mL (10.35 mM)
Smiles
[H][C@]12CC[C@]3 ([H]) [C@] ([H]) (CC[C@]4 (C) [C@H] (CC[C@]34O) c3ccc (=O) oc3) [C@@]1 (C) CC[C@H] (O) C2
Molecular Formula
C24H34O4
Molecular Weight
386.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bufalin

Bufalin is a 14beta-hydroxy steroid that is bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions. It has been isolated from the skin of the toad Bufo bufo. It has a role as an antineoplastic agent, a cardiotonic drug, an anti-inflammatory agent and an animal metabolite. It is a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It is functionally related to a bufanolide.

CAS Number465-21-4
PubChem CID9547215
IUPAC Name5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Molecular FormulaC24H34O4
Molecular Weight386.5
XLogP3.2
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count28
Formal Charge0
Complexity741
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O
InChI
InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
InChIKey
QEEBRPGZBVVINN-BMPKRDENSA-N
Chemical Structure
2D Structure
2D structure of Bufalin
CAS: 465-21-4
CID: 9547215
Formula: C24H34O4
MW: 386.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.5
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass386.24570956
Monoisotopic Mass386.24570956
Topological Polar Surface Area66.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity741
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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