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Atorvastatin magnesium trihydrate

CAS Number: 1035609-19-8
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CC(C)c1c(C(Nc2ccccc2)=O)c(-c2ccccc2)c(-c(cc2)ccc2F)n1CC[C@H](C[C@H](CC([O-])=O)O)O.CC(C)c1c(C(Nc2ccccc2)=O)c(-c2ccccc2)c(-c(cc2)ccc2F)n1CC[C@H](C[C@H](CC([O-])=O)O)O.O.O.O.[Mg+2]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
Mg.C33H34N2O5F.C33H34N2O5F.H2O.H2O.H2O
Molecular Weight
557.64
Drug-likeness
4.5247
CAS
1035609-19-8
InChI key
UAWZKJGEQSIOGA-NIJVSVLQSA-L
SMILES
CC(C)c1c(C(Nc2ccccc2)=O)c(-c2ccccc2)c(-c(cc2)ccc2F)n1CC[C@H](C[C@H](CC([O-])=O)O)O.CC(C)c1c(C(Nc2ccccc2)=O)c(-c2ccccc2)c(-c(cc2)ccc2F)n1CC[C@H](C[C@H](CC([O-])=O)O)O.O.O.O.[Mg+2]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: high
PropertyValue
CAS Number 1035609-19-8
Molecule Name Atorvastatin magnesium trihydrate
Molecular Formula Mg.C33H34N2O5F.C33H34N2O5F.H2O.H2O.H2O
SMILES CC(C)c1c(C(Nc2ccccc2)=O)c(-c2ccccc2)c(-c(cc2)ccc2F)n1CC[C@H](C[C@H](CC([O-])=O)O)O.CC(C)c1c(C(Nc2ccccc2)=O)c(-c2ccccc2)c(-c(cc2)ccc2F)n1CC[C@H](C[C@H](CC([O-])=O)O)O.O.O.O.[Mg+2]
InChI InChI=1S/2C33H35FN2O5.Mg.3H2O/c2*1-21(2)31-30(33(41)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)18-17-26(37)19-27(38)20-28(39)40;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/
InChI Key UAWZKJGEQSIOGA-NIJVSVLQSA-L
CanonicalSyTyLFy 31ca7cc39bbe5eb6
TotalMolweight 1193.63
Molecular Weight 557.64
MonoisotopicMass 557.245176
CLogP 3.5457
CLogS -6.92
H Acceptors 7
H Donors 3
TotalSurfaceArea 432.34
Relative PSA 0.19635
PolarSurfaceArea 114.62
Drug-likeness 4.5247
Mutagenic none
Tumorigenic none
Reproductive Effective high
Irritant none
Shape Index 0.41463
Molecula Flexibility 0.46828
Molecular Complexity 0.95969
Fragments 6
Non HAtoms 41
NonCHAtoms 8
Electronegative Atoms 8
StereoCenters 2
Rotatable Bond 12
Rings Closures 4
Small Rings 4
Aromatic Rings 4
Aromatic Atoms 23
Sp3Atoms 12
Symmetricatoms 7
Amides 1
Aromatic Nitrogens 1
AcidicOxygens 1
StereoCon this enantiomer

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