atorvastatin lactone   Click here for help

GtoPdb Ligand ID: 2957

Compound class: Synthetic organic
Comment: A metabolite of the approved drug atorvastatin, atorvastatin lactone is also used experimentally.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 80.56
Molecular weight 540.24
XLogP 6.5
No. Lipinski's rules broken 1
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Canonical SMILES OC1CC(CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccccc2)OC(=O)C1
Isomeric SMILES O[C@@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccccc2)OC(=O)C1
InChI InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
Classification Click here for help
Compound class Synthetic organic
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CAS Registry No. 125995-03-1 (source: Scifinder)
ChEMBL Ligand CHEMBL333687
GtoPdb PubChem SID 135649818
PubChem CID 6483036
Search Google for chemical match using the InChIKey OUCSEDFVYPBLLF-KAYWLYCHSA-N
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UniChem Connectivity Search for chemical match using the InChIKey OUCSEDFVYPBLLF-KAYWLYCHSA-N