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(Z) -Pitavastatin calcium

CAT: 0013-GTR19204613-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204613-01Size:25 mg
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Description
Pitavastatin calcium, the Z-isomer of pitavastatin hemicacium, is a potent and selective inhibitor of HMG-CoA reductase. This compound is widely used in research to study cholesterol biosynthesis and lipid metabolism in both in vitro enzymatic assays and in vivo animal models of hyperlipidemia.
CAS Number
1159588-21-2
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
[CaH2].O[C@H] (C[C@H] (O) C=Cc1c (nc2ccccc2c1-c1ccc (F) cc1) C1CC1) CC (O) =O.O[C@H] (C[C@H] (O) C=Cc1c (nc2ccccc2c1-c1ccc (F) cc1) C1CC1) CC (O) =O
Molecular Formula
C50H50CaF2N2O8
Molecular Weight
885.031
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(Z)-Pitavastatin calcium
CAS Number1159588-21-2
PubChem CID124080908
IUPAC Namecalcium bis((Z,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)
Molecular FormulaC50H46CaF2N2O8
Molecular Weight881.0
Topological Polar Surface Area187
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count63
Formal Charge0
Complexity626
SMILES
C1C(C1)C2=NC3=CC=CC=C3C(=C2/C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])C4=CC=C(C=C4)F.C1C(C1)C2=NC3=CC=CC=C3C(=C2/C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])C4=CC=C(C=C4)F.[Ca+2]
InChI
InChI=1S/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/b2*12-11-;/t2*18-,19-;/m11./s1
InChIKey
RHGYHLPFVJEAOC-HDCUBKASSA-L
Chemical Structure
2D Structure
2D structure of (Z)-Pitavastatin calcium
CAS: 1159588-21-2
CID: 124080908
Formula: C50H46CaF2N2O8
MW: 881.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight881.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass880.2848136
Monoisotopic Mass880.2848136
Topological Polar Surface Area187 Ų
Heavy Atom Count63
Formal Charge0
Complexity626
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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