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Atorvastatin calcium hydrate

CAT: 0957-E4792-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0957-E4792-01Size:50 mg
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Description
Atorvastatin calcium hydrate (Totalip) is a potent inhibitor of the HMG-CoA reductase . It is used as a potent hypolipidemic agent to reduce the elevated total-cholesterol, low-density lipoprotein (LDL), apolipoprotein B (apo B), and triglyceride (TG) levels, and to increase the high-density lipoprotein cholesterol (HDL-C) level in patients with primary hypercholesterolemia and mixed dyslipidemia.
CAS Number
344423-98-9
Synonyms
Totalip
Target
HMG-CoA Reductase
Activity
Metabolism
Molecular Formula
C33H35FN2O5.1/2Ca.3/2H2O

Chemical Information

Atorvastatin hemicalcium trihydrate

Atorvastatin calcium trihydrate is a hydrate that is the trihydrate form of atorvastatin calcium. It has a role as a xenobiotic and an environmental contaminant. It is a hydrate and a statin (synthetic). It contains an atorvastatin calcium.

CAS Number344423-98-9
PubChem CID656846
IUPAC Namecalcium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);trihydrate
Molecular FormulaC66H74CaF2N4O13
Molecular Weight1209.4
Topological Polar Surface Area232
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count22
Heavy Atom Count86
Formal Charge0
Complexity817
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.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.O.O.O.[Ca+2]
InChI
InChI=1S/2C33H35FN2O5.Ca.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-;;;;/m11..../s1
InChIKey
SHZPNDRIDUBNMH-NIJVSVLQSA-L
Chemical Structure
2D Structure
2D structure of Atorvastatin hemicalcium trihydrate
CAS: 344423-98-9
CID: 656846
Formula: C66H74CaF2N4O13
MW: 1209.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1209.4
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count22
Exact Mass1208.4846356
Monoisotopic Mass1208.4846356
Topological Polar Surface Area232 Ų
Heavy Atom Count86
Formal Charge0
Complexity817
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count6
Compound Is CanonicalizedYes

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