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S-8921

CAT: 0013-GTR19203140-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203140-02Size:50 mg
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Description
S-8921 is a selective small molecule inhibitor of the ileal apical sodium-dependent bile acid transporter (ASBT) . It is a valuable research tool for investigating bile acid metabolism, cholestatic liver diseases, and lipid disorders in both in vitro and in vivo experimental models.
CAS Number
151165-96-7
Field of Research
Pharmacology & Drug Discovery
Smiles
C (OC) (=O) C1=C (C2=C (C (O) =C1C (CC (CC) CC) =O) C=C (OC) C (OC) =C2OC) C3=CC (OC) =C (OC) C=C3
Molecular Formula
C30H36O9
Molecular Weight
540.6
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

S 8921

inhibits bile acid transport; structure given in first source

CAS Number151165-96-7
PubChem CID153965
IUPAC Namemethyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
Molecular FormulaC30H36O9
Molecular Weight540.6
XLogP6.7
Topological Polar Surface Area110
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count39
Formal Charge0
Complexity786
SMILES
CCC(CC)CC(=O)C1=C(C2=CC(=C(C(=C2C(=C1C(=O)OC)C3=CC(=C(C=C3)OC)OC)OC)OC)OC)O
InChI
InChI=1S/C30H36O9/c1-9-16(10-2)13-19(31)25-26(30(33)39-8)23(17-11-12-20(34-3)21(14-17)35-4)24-18(27(25)32)15-22(36-5)28(37-6)29(24)38-7/h11-12,14-16,32H,9-10,13H2,1-8H3
InChIKey
QEJQEIIPZKQCNP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S 8921
CAS: 151165-96-7
CID: 153965
Formula: C30H36O9
MW: 540.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight540.6
XLogP36.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass540.23593272
Monoisotopic Mass540.23593272
Topological Polar Surface Area110 Ų
Heavy Atom Count39
Formal Charge0
Complexity786
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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