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1beta-Hydroxybufalin

CAT: 0013-GTR19182963Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182963Size:1 mg
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Description
1β-Hydroxybufalin is a cardiotonic steroid of animal origin. It is utilized in biochemical research to study Na+/K+-ATPase inhibition and has been investigated in vitro for its effects on cell proliferation and apoptosis signaling pathways.
CAS Number
366004-27-5
Smiles
O[C@@]12[C@]3 ([C@@] ([C@]4 (C) [C@] (CC3) (C[C@@H] (O) C[C@H]4O) [H]) (CC[C@]1 (C) [C@] (CC2) (C=5C=CC (=O) OC5) [H]) [H]) [H]
Molecular Formula
C24H34O5
Molecular Weight
402.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1Beta-Hydroxybufalin
CAS Number366004-27-5
PubChem CID10993111
IUPAC Name5-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,3,14-trihydroxy-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 FormulaC24H34O5
Molecular Weight402.5
XLogP2.2
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count29
Formal Charge0
Complexity773
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@H]5[C@@]3([C@@H](C[C@@H](C5)O)O)C
InChI
InChI=1S/C24H34O5/c1-22-9-7-18-19(5-4-15-11-16(25)12-20(26)23(15,18)2)24(22,28)10-8-17(22)14-3-6-21(27)29-13-14/h3,6,13,15-20,25-26,28H,4-5,7-12H2,1-2H3/t15-,16-,17-,18+,19-,20-,22-,23+,24+/m1/s1
InChIKey
IMWIOPJWKFUVSV-YXVUHCRDSA-N
Chemical Structure
2D Structure
2D structure of 1Beta-Hydroxybufalin
CAS: 366004-27-5
CID: 10993111
Formula: C24H34O5
MW: 402.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.5
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass402.24062418
Monoisotopic Mass402.24062418
Topological Polar Surface Area87 Ų
Heavy Atom Count29
Formal Charge0
Complexity773
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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