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Atorvastatin lysine

CAT: 0013-GTR19210930-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210930-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Atorvastatin lysine
CAS Number
609843-23-4
Field of Research
Pharmacology & Drug Discovery
Smiles
NCCCC[C@H] (N) C (O) =O.CC (C) c1c (C (=O) Nc2ccccc2) c (c (-c2ccc (F) cc2) n1CC[C@@H] (O) C[C@@H] (O) CC (O) =O) -c1ccccc1
Molecular Formula
C39H49FN4O7
Molecular Weight
704.84
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Atorvastatin lysine
CAS Number609843-23-4
PubChem CID9939961
IUPAC Name(2S)-2,6-diaminohexanoic acid;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Molecular FormulaC39H49FN4O7
Molecular Weight704.8
Topological Polar Surface Area201
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count17
Heavy Atom Count51
Formal Charge0
Complexity928
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.C(CCN)C[C@@H](C(=O)O)N
InChI
InChI=1S/C33H35FN2O5.C6H14N2O2/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;7-4-2-1-3-5(8)6(9)10/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);5H,1-4,7-8H2,(H,9,10)/t26-,27-;5-/m10/s1
InChIKey
OGVHFUBTPHZMJC-KLMFVFGRSA-N
Chemical Structure
2D Structure
2D structure of Atorvastatin lysine
CAS: 609843-23-4
CID: 9939961
Formula: C39H49FN4O7
MW: 704.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight704.8
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count17
Exact Mass704.35852808
Monoisotopic Mass704.35852808
Topological Polar Surface Area201 Ų
Heavy Atom Count51
Formal Charge0
Complexity928
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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