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Lapaquistat

CAT: 0013-GTR19203670-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203670-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Lapaquistat
CAS Number
189059-71-0
Field of Research
Metabolism Research
Smiles
COc1cccc ([C@H]2O[C@H] (CC (=O) N3CCC (CC (O) =O) CC3) C (=O) N (CC (C) (C) CO) c3ccc (Cl) cc23) c1OC
Molecular Formula
C31H39ClN2O8
Molecular Weight
603.1
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Lapaquistat

Lapaquistat is under investigation in clinical trial NCT00256178 (Efficacy of Lapaquistat Acetate and Simvastatin in Subjects With Primary Dyslipidemia.).

CAS Number189059-71-0
PubChem CID9960389
IUPAC Name2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
Molecular FormulaC31H39ClN2O8
Molecular Weight603.1
XLogP3.2
Topological Polar Surface Area126
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity942
SMILES
CC(C)(CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC)CO
InChI
InChI=1S/C31H39ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38)/t25-,28-/m1/s1
InChIKey
HDGUKVZPMPJBFK-LEAFIULHSA-N
Chemical Structure
2D Structure
2D structure of Lapaquistat
CAS: 189059-71-0
CID: 9960389
Formula: C31H39ClN2O8
MW: 603.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight603.1
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass602.2394939
Monoisotopic Mass602.2394939
Topological Polar Surface Area126 Ų
Heavy Atom Count42
Formal Charge0
Complexity942
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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