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Fandosentan potassium

CAT: 0013-GTR19195046Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195046Size:25 mg
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Description
Fandosentan potassium is a bioactive small molecule compound for research use. As an endothelin receptor antagonist, it is utilized in cardiovascular and renal disease research, with applications in both in vitro and in vivo experimental models.
CAS Number
221246-12-4
Smiles
[K].CCc1cc (cc2OCOc12) C1=C (N (c2ccccc2C (F) (F) F) S (=O) (=O) c2ccccc12) C (O) =O |t:13|
Molecular Formula
C25H18F3KNO6S
Molecular Weight
556.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Fandosentan Potassium

endothelin-A-receptor antagonist

CAS Number221246-12-4
PubChem CID23674746
IUPAC Namepotassium 4-(7-ethyl-1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1lambda6,2-benzothiazine-3-carboxylate
Molecular FormulaC25H17F3KNO6S
Molecular Weight555.6
Topological Polar Surface Area104
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity999
SMILES
CCC1=C2C(=CC(=C1)C3=C(N(S(=O)(=O)C4=CC=CC=C43)C5=CC=CC=C5C(F)(F)F)C(=O)[O-])OCO2.[K+]
InChI
InChI=1S/C25H18F3NO6S.K/c1-2-14-11-15(12-19-23(14)35-13-34-19)21-16-7-3-6-10-20(16)36(32,33)29(22(21)24(30)31)18-9-5-4-8-17(18)25(26,27)28;/h3-12H,2,13H2,1H3,(H,30,31);/q;+1/p-1
InChIKey
MZWCHWWQSPPZRH-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Fandosentan Potassium
CAS: 221246-12-4
CID: 23674746
Formula: C25H17F3KNO6S
MW: 555.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass555.03657441
Monoisotopic Mass555.03657441
Topological Polar Surface Area104 Ų
Heavy Atom Count37
Formal Charge0
Complexity999
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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