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7beta-Hydroxybufalin

CAT: 0013-GTR19221989-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221989-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
7beta-Hydroxybufalin is a cardiotonic steroid natural product. It is utilized in biochemical research to study Na+/K+-ATPase inhibition and has been investigated in vitro for its potential effects on cell proliferation and apoptosis pathways.
CAS Number
20143-97-9
Field of Research
Metabolism Research, Neuroscience
Smiles
O[C@@]12[C@]3 ([C@@] ([C@]4 (C) [C@] (C[C@@H]3O) (C[C@@H] (O) CC4) [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

7beta-Hydroxybufalin

7beta-Hydroxybufalin has been reported in Cunninghamella blakesleeana with data available.

CAS Number20143-97-9
PubChem CID67050381
IUPAC Name5-[(3S,5S,7S,8S,9S,10S,13R,14S,17R)-3,7,14-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
XLogP2.6
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](C[C@H]1C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
InChI
InChI=1S/C24H34O5/c1-22-8-5-16(25)11-15(22)12-19(26)21-18(22)6-9-23(2)17(7-10-24(21,23)28)14-3-4-20(27)29-13-14/h3-4,13,15-19,21,25-26,28H,5-12H2,1-2H3/t15-,16-,17+,18-,19-,21-,22-,23+,24-/m0/s1
InChIKey
IZQUQFWHNJERCJ-XKPFVIKISA-N
Chemical Structure
2D Structure
2D structure of 7beta-Hydroxybufalin
CAS: 20143-97-9
CID: 67050381
Formula: C24H34O5
MW: 402.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.5
XLogP32.6
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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