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3-Oxo-bufalin

CAT: 0013-GTR19237387-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19237387-01Size:10 mg
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Description
3-Oxo-bufalin is a stereoselective metabolite of bufalin, generated by 3β-dehydrogenase. This compound, like its precursor, is a Na+/K+-ATPase inhibitor and is utilized in research exploring its antitumor mechanisms in both cellular and animal models.
CAS Number
4029-65-6
Smiles
O[C@@]12[C@@] (C) ([C@H] (CC1) C=3C=CC (=O) OC3) CC[C@]4 ([C@]2 (CC[C@]5 ([C@]4 (C) CCC (=O) C5) [H]) [H]) [H]
Molecular Formula
C24H32O4
Molecular Weight
384.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bufalone
CAS Number4029-65-6
PubChem CID99606
IUPAC Name5-[(5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Molecular FormulaC24H32O4
Molecular Weight384.5
XLogP3.3
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count28
Formal Charge0
Complexity781
SMILES
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C
InChI
InChI=1S/C24H32O4/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/h3,6,14,16,18-20,27H,4-5,7-13H2,1-2H3/t16-,18-,19+,20-,22+,23-,24+/m1/s1
InChIKey
YHPFWEDUGHFFTA-PNERCMSUSA-N
Chemical Structure
2D Structure
2D structure of Bufalone
CAS: 4029-65-6
CID: 99606
Formula: C24H32O4
MW: 384.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.5
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass384.23005950
Monoisotopic Mass384.23005950
Topological Polar Surface Area63.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity781
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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