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Bemfivastatin hemicalcium

CAT: 0931-T82900-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T82900-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
805241-64-9
Target
Others, HMG-CoA Reductase
Related Pathways
Metabolism, Others
Bioactivity
Bemfivastatin hemicalcium (PPD 10558), an orally active HMG-CoA reductase inhibitor, serves as a lipid-lowering agent. It amplifies liver extract activity and exhibits no-observed adverse effect levels (NOAEL) at dosages of ≥320 mg/kg/d for rat developmental toxicity, ≥12.5 mg/kg/d for rabbit maternal toxicity, and ≥25 mg/kg/d for rabbit developmental toxicity. This compound is utilized in research concerning hypercholesterolemic myalgia in patients intolerant to statins.
Smiles
[O-]C(C[C@H](O)C[C@H](O)CCN1C(C2=CC=C(C=C2)F)=C(C3=CC=CC=C3)C(C(NC4=CC=C(C=C4)CO)=O)=C1C(C)C)=O.[Ca+2]
Molecular Formula
C34H36FN2O6.1/2Ca
Molecular Weight
607.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PPD-10558 calcium salt
CAS Number805241-64-9
PubChem CID11959785
IUPAC Namecalcium bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(hydroxymethyl)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
Molecular FormulaC68H72CaF2N4O12
Molecular Weight1215.4
Topological Polar Surface Area270
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count24
Heavy Atom Count87
Formal Charge0
Complexity863
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)CO.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)CO.[Ca+2]
InChI
InChI=1S/2C34H37FN2O6.Ca/c2*1-21(2)32-31(34(43)36-26-14-8-22(20-38)9-15-26)30(23-6-4-3-5-7-23)33(24-10-12-25(35)13-11-24)37(32)17-16-27(39)18-28(40)19-29(41)42;/h2*3-15,21,27-28,38-40H,16-20H2,1-2H3,(H,36,43)(H,41,42);/q;;+2/p-2/t2*27-,28-;/m11./s1
InChIKey
DPHJMDHNVYEKRX-GWQGKXOTSA-L
Chemical Structure
2D Structure
2D structure of PPD-10558 calcium salt
CAS: 805241-64-9
CID: 11959785
Formula: C68H72CaF2N4O12
MW: 1215.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1215.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count24
Exact Mass1214.4740709
Monoisotopic Mass1214.4740709
Topological Polar Surface Area270 Ų
Heavy Atom Count87
Formal Charge0
Complexity863
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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