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WS 009B

CAT: 0013-GTR19200289Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200289Size:25 mg
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Description
WS 009B is a selective endothelin receptor antagonist used in pharmacological research. It is a valuable tool for studying endothelin-mediated pathways in cardiovascular and renal disease models, applicable in both in vitro binding assays and in vivo physiological studies.
CAS Number
136286-50-5
Field of Research
Pharmacology & Drug Discovery
Smiles
S (CC (NC (C) =O) C (O) =O) C12C (O) (C3 (O) C (O) (CC1O) CC (C) =CC3=O) C (=O) C=4C (C2=O) =C (O) C=CC4
Molecular Formula
C24H25NO11S
Molecular Weight
535.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

WS 009B

endothelin receptor antagonist; from Streptomyces sp. No. 89009; structure given in first source

CAS Number136286-50-5
PubChem CID131949
IUPAC Name(2R)-3-[(4a,6,8,12a,12b-pentahydroxy-3-methyl-1,7,12-trioxo-5,6-dihydro-4H-benzo[a]anthracen-6a-yl)sulfanyl]-2-acetamidopropanoic acid
Molecular FormulaC24H25NO11S
Molecular Weight535.5
XLogP-1.7
Topological Polar Surface Area244
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity1110
SMILES
CC1=CC(=O)C2(C(C1)(CC(C3(C2(C(=O)C4=C(C3=O)C(=CC=C4)O)O)SC[C@@H](C(=O)O)NC(=O)C)O)O)O
InChI
InChI=1S/C24H25NO11S/c1-10-6-15(28)23(35)21(34,7-10)8-16(29)22(37-9-13(20(32)33)25-11(2)26)19(31)17-12(4-3-5-14(17)27)18(30)24(22,23)36/h3-6,13,16,27,29,34-36H,7-9H2,1-2H3,(H,25,26)(H,32,33)/t13-,16?,21?,22?,23?,24?/m0/s1
InChIKey
JTSMUTXXQIUBJR-FJOZLUQASA-N
Chemical Structure
2D Structure
2D structure of WS 009B
CAS: 136286-50-5
CID: 131949
Formula: C24H25NO11S
MW: 535.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight535.5
XLogP3-1.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass535.11483179
Monoisotopic Mass535.11483179
Topological Polar Surface Area244 Ų
Heavy Atom Count37
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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