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2-Hydroxy atorvastatin calcium salt

CAT: 0931-TQ0045-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TQ0045-01Size:1 mg
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CAS Number
265989-46-6
Target
Drug Metabolite
Related Pathways
Metabolism
Purity
0.9992
Bioactivity
2-Hydroxy atorvastatin calcium salt is a hydroxy metabolite of atorvastatin calcium salt, a potent HMG-CoA reductase inhibitor (IC50 = 8 nM) .
Smiles
[Ca++].CC(C)c1c(C(=O)Nc2ccccc2O)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1.CC(C)c1c(C(=O)Nc2ccccc2O)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Molecular Formula
C66H68CaF2N4O12
Molecular Weight
1187.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Hydroxy Atorvastatin Calcium Salt
CAS Number265989-46-6
PubChem CID15969744
IUPAC Namecalcium bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
Molecular FormulaC66H68CaF2N4O12
Molecular Weight1187.3
Topological Polar Surface Area270
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count22
Heavy Atom Count85
Formal Charge0
Complexity856
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=C4O.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=C4O.[Ca+2]
InChI
InChI=1S/2C33H35FN2O6.Ca/c2*1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41;/h2*3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41);/q;;+2/p-2/t2*24-,25-;/m11./s1
InChIKey
NOCWNJZXNVSDOU-LBSXWHBJSA-L
Chemical Structure
2D Structure
2D structure of 2-Hydroxy Atorvastatin Calcium Salt
CAS: 265989-46-6
CID: 15969744
Formula: C66H68CaF2N4O12
MW: 1187.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1187.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count22
Exact Mass1186.4427708
Monoisotopic Mass1186.4427708
Topological Polar Surface Area270 Ų
Heavy Atom Count85
Formal Charge0
Complexity856
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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