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3'-Hydroxy Simvastatin

CAT: 1596-AR-S10391-05Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-S10391-05Size:150
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CAS Number
126313-98-2
Synonyms
3-Hydroxy-2,2-dimethylbutanoic acid 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2- (tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl) ethyl]-1-naphthalenyl ester ; Simvastatin Beta-Hydroxy ImpurityÂ
Molecular Formula
C25H38O6/
Molecular Weight
434.57
API Name
Simvastatin

Chemical Information

(Rac)-3'-Hydroxy simvastatin
CAS Number126313-98-2
PubChem CID74603305
IUPAC Name[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-hydroxy-2,2-dimethylbutanoate
Molecular FormulaC25H38O6
Molecular Weight434.6
XLogP3.5
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity738
SMILES
CC1CC(C2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O)OC(=O)C(C)(C)C(C)O
InChI
InChI=1S/C25H38O6/c1-14-10-17-7-6-15(2)20(9-8-19-12-18(27)13-22(28)30-19)23(17)21(11-14)31-24(29)25(4,5)16(3)26/h6-7,10,14-16,18-21,23,26-27H,8-9,11-13H2,1-5H3
InChIKey
MTOKLGKFIIZWRP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (Rac)-3'-Hydroxy simvastatin
CAS: 126313-98-2
CID: 74603305
Formula: C25H38O6
MW: 434.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.6
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass434.26683893
Monoisotopic Mass434.26683893
Topological Polar Surface Area93.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity738
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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IFA645463’ (S) -Hydroxy simvastatin
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