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WS 009A

CAT: 0013-GTR19200314Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200314Size:25 mg
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Description
WS 009A is a selective endothelin receptor antagonist used in research to investigate the endothelin system's role in cardiovascular and renal physiology. It is a valuable tool for both in vitro binding assays and in vivo studies of hypertension and fibrosis.
CAS Number
136286-49-2
Field of Research
Pharmacology & Drug Discovery
Smiles
S (CC (NC (C) =O) C (O) =O) C12C (O) (C3 (O) C (O) (CC1) CC (C) =CC3=O) C (=O) C=4C (C2=O) =C (O) C=CC4
Molecular Formula
C24H25NO10S
Molecular Weight
519.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

WS 009A

WS009 A is a member of hydroxyanthraquinones.

CAS Number136286-49-2
PubChem CID131948
IUPAC Name(2R)-3-[(4a,8,12a,12b-tetrahydroxy-3-methyl-1,7,12-trioxo-5,6-dihydro-4H-benzo[a]anthracen-6a-yl)sulfanyl]-2-acetamidopropanoic acid
Molecular FormulaC24H25NO10S
Molecular Weight519.5
XLogP-0.7
Topological Polar Surface Area224
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity1080
SMILES
CC1=CC(=O)C2(C(C1)(CCC3(C2(C(=O)C4=C(C3=O)C(=CC=C4)O)O)SC[C@@H](C(=O)O)NC(=O)C)O)O
InChI
InChI=1S/C24H25NO10S/c1-11-8-16(28)23(34)21(33,9-11)6-7-22(36-10-14(20(31)32)25-12(2)26)19(30)17-13(4-3-5-15(17)27)18(29)24(22,23)35/h3-5,8,14,27,33-35H,6-7,9-10H2,1-2H3,(H,25,26)(H,31,32)/t14-,21?,22?,23?,24?/m0/s1
InChIKey
QJBRZZUZDREZIP-KCBNJNFFSA-N
Chemical Structure
2D Structure
2D structure of WS 009A
CAS: 136286-49-2
CID: 131948
Formula: C24H25NO10S
MW: 519.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.5
XLogP3-0.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass519.11991717
Monoisotopic Mass519.11991717
Topological Polar Surface Area224 Ų
Heavy Atom Count36
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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