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4-Hydroxy Atorvastatin-d5 (hemicalcium)

CAT: 0804-HY-143816SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-143816SSize:1 mg
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Description
4-Hydroxy Atorvastatin-d5 (calcium) is the deuterium labeled 4-Hydroxy Atorvastatin calcium[1].
CAS Number
265989-45-5
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Purity
0.9358
Solubility
10 mM in DMSO
Smiles
OC(C[C@H](O)C[C@H](O)CCN1C(C2=CC=C(C=C2)F)=C(C3=C([2H])C([2H])=C([2H])C([2H])=C3[2H])C(C(NC4=CC=C(C=C4)O)=O)=C1C(C)C)=O.[Ca].[1/2]
Molecular Formula
C33H30D5FN2O6.1/2Ca
Molecular Weight
599.71
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-223.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

para-Hydroxy Atorvastatin-d5 CalciuM Salt
CAS Number265989-45-5
PubChem CID15968539
IUPAC Namecalcium bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
Molecular FormulaC66H68CaF2N4O12
Molecular Weight1197.4
Topological Polar Surface Area270
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count22
Heavy Atom Count85
Formal Charge0
Complexity848
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(N(C(=C2C(=O)NC3=CC=C(C=C3)O)C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F)[2H])[2H].[2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(N(C(=C2C(=O)NC3=CC=C(C=C3)O)C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F)[2H])[2H].[Ca+2]
InChI
InChI=1S/2C33H35FN2O6.Ca/c2*1-20(2)31-30(33(42)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-26(38)18-27(39)19-28(40)41;/h2*3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41);/q;;+2/p-2/t2*26-,27-;/m11./s1/i2*3D,4D,5D,6D,7D;
InChIKey
PYIWEMFVBXVPDU-UOXTVLSDSA-L
Chemical Structure
2D Structure
2D structure of para-Hydroxy Atorvastatin-d5 CalciuM Salt
CAS: 265989-45-5
CID: 15968539
Formula: C66H68CaF2N4O12
MW: 1197.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1197.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count22
Exact Mass1196.5055383
Monoisotopic Mass1196.5055383
Topological Polar Surface Area270 Ų
Heavy Atom Count85
Formal Charge0
Complexity848
Isotope Atom Count10
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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Alternative Products

CatalogName
TRC-H828937-10MG4-Hydroxy Atorvastatin-d5 Hemicalcium Salt
TRC-H828961-10MG4-Hydroxy Atorvastatin Hemicalcium Salt
217197Atorvastatin, Calcium Salt ((3R,5R) -7- (2- (4-Fluorophenyl) -5-isopropyl-3-phenyl-4- (phenylcarbamoyl) -1H-pyrrol-1-yl) -3,5-dihydroxyheptanoate, Hemicalcium Salt) discontinued. See 261401
CS-EO-029354-hydroxy Atorvastatin D5
GTR19163801-01Atorvastatin hemicalcium
sc-2168554-Hydroxy Atorvastatin Lactone-d5
CS-O-140194-Hydroxy Atorvastatin-d5 Calcium
CS-O-027804-Hydroxy Atorvastatin-d5 Disodium
T3116-01Atorvastatin hemicalcium salt
TRC-H828962-1MG4-Hydroxy Atorvastatin-d5 Disodium Salt

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