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3-epi-Bufalin

CAT: 0013-GTR19217163Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19217163Size:2 mg
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Description
Bufalin is a bufadienolide derivative produced through microbial transformation. It acts as a potent Na+/K+-ATPase inhibitor and is widely used in cancer research, where it is studied in vitro and in vivo for its effects on apoptosis and cell proliferation.
CAS Number
465-20-3
Field of Research
Cell Biology
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) CC[C@@H] (O) C5) [H]) [H]) [H]
Molecular Formula
C24H34O4
Molecular Weight
386.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Epibufalin
CAS Number465-20-3
PubChem CID56844122
IUPAC Name5-[(3R,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-SIBWXOBNSA-N
Chemical Structure
2D Structure
2D structure of 3-Epibufalin
CAS: 465-20-3
CID: 56844122
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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