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Atorvastatin (calcium hydrate)

CAT: 0926-HPA16438Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-HPA16438Size:250 mg
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CAS Number
357164-38-6
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.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.O.[Ca+2]
Molecular Formula
C66H70CaF2N4O11
Molecular Weight
1,173.4 g/mol
Controlled
No

Chemical Information

Atorvastatin (calcium salt hydrate)
CAS Number357164-38-6
PubChem CID20112005
IUPAC Namecalcium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);hydrate
Molecular FormulaC66H70CaF2N4O11
Molecular Weight1173.4
Topological Polar Surface Area230
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count22
Heavy Atom Count84
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.[Ca+2]
InChI
InChI=1S/2C33H35FN2O5.Ca.H2O/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);;1H2/q;;+2;/p-2/t2*26-,27-;;/m11../s1
InChIKey
HVCQQCDHOAZHGI-SVWYKLQNSA-L
Chemical Structure
2D Structure
2D structure of Atorvastatin (calcium salt hydrate)
CAS: 357164-38-6
CID: 20112005
Formula: C66H70CaF2N4O11
MW: 1173.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1173.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count22
Exact Mass1172.4635062
Monoisotopic Mass1172.4635062
Topological Polar Surface Area230 Ų
Heavy Atom Count84
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 Count4
Compound Is CanonicalizedYes

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