Atorvastatin

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Catalog Number
ACM134523005
Product Name
Atorvastatin
Structure
Structure
CAS
134523-00-5
Category
Heterocyclic Organic Compound
Synonyms
Atorvastatin acid
IUPAC Name
(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Molecular Weight
558.65
Molecular Formula
C33H35FN2O5
Canonical SMILES
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChI
InChI=1S/C33H35FN2O5/c1-21(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/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
InChI Key
XUKUURHRXDUEBC-KAYWLYCHSA-N
Boiling Point
722.2±60.0 °C
Melting Point
176-178 °C
Flash Point
390.57 °C
Density
1.23±0.1 g/cm³
Appearance
Solid
Storage
2-8 °C
Complexity
822
Exact Mass
558.25300038
Hazard Statements
Xn
Isomeric 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=CC=C4
Monoisotopic Mass
558.25300038
Safety Description
26-36
Topological Polar Surface Area
112 Ų
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