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Sitofibrate

CAT: 0931-T87403-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T87403-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
55902-94-8
Target
PPAR
Related Pathways
DNA Damage/DNA Repair, Metabolism
Bioactivity
Sitofibrate, a clofibrate derivative, acts as a peroxisome proliferator-activated receptor-α (PPAR-α) agonist and serves as an antihyperlipidemic agent [1].
Smiles
C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@]([C@@H](CC[C@H](C(C)C)CC)C)(CC4)[H])[H])(CC=C1C[C@@H](OC(C(OC5=CC=C(Cl)C=C5)(C)C)=O)CC2)[H])[H]
Molecular Formula
C39H59ClO3
Molecular Weight
611.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Sitofibrate

Sitofibrate is a small molecule drug. The usage of the INN stem '-fibrate' in the name indicates that Sitofibrate is a clofibrate derivative, peroxisome proliferator activated receptor-a (PPAR-a) agonist. Sitofibrate has a monoisotopic molecular weight of 610.42 Da.

CAS Number55902-94-8
PubChem CID20055516
IUPAC Name[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
Molecular FormulaC39H59ClO3
Molecular Weight611.3
XLogP12.8
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count11
Heavy Atom Count43
Formal Charge0
Complexity994
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C(C)(C)OC5=CC=C(C=C5)Cl)C)C)C(C)C
InChI
InChI=1S/C39H59ClO3/c1-9-27(25(2)3)11-10-26(4)33-18-19-34-32-17-12-28-24-31(20-22-38(28,7)35(32)21-23-39(33,34)8)42-36(41)37(5,6)43-30-15-13-29(40)14-16-30/h12-16,25-27,31-35H,9-11,17-24H2,1-8H3/t26-,27-,31+,32+,33-,34+,35+,38+,39-/m1/s1
InChIKey
AKGJIVJDHCUPMI-ISMOLGHHSA-N
Chemical Structure
2D Structure
2D structure of Sitofibrate
CAS: 55902-94-8
CID: 20055516
Formula: C39H59ClO3
MW: 611.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight611.3
XLogP312.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count11
Exact Mass610.4152734
Monoisotopic Mass610.4152734
Topological Polar Surface Area35.5 Ų
Heavy Atom Count43
Formal Charge0
Complexity994
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

Alternative Products

CatalogName
GTR19234634-01Sitofibrate

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