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Simvastatin Impurity 68

CAT: 1299-RM-S132268-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-S132268-01Size:10 mg
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CAS Number
133645-46-2
Synonyms
(1S,6S,7R,8S,8aR) -6-hydroxy-8- (2- ((2R,4R) -4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl) ethyl) -3,7-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
Molecular Formula
C25H38O6
Molecular Weight
434.57
Target Alternative Name
Simvastatin
Product Name Synonym
(1S,6S,7R,8S,8aR) -6-hydroxy-8- (2- ((2R,4R) -4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl) ethyl) -3,7-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate

Chemical Information

3'(S)-Hydroxy Simvastatin
CAS Number133645-46-2
PubChem CID21728613
IUPAC Name[(1S,6S,7R,8S,8aR)-6-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
Molecular FormulaC25H38O6
Molecular Weight434.6
XLogP3.2
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity751
SMILES
CCC(C)(C)C(=O)O[C@H]1CC(=CC2=C[C@H]([C@@H]([C@@H]([C@@H]12)CC[C@@H]3C[C@H](CC(=O)O3)O)C)O)C
InChI
InChI=1S/C25H38O6/c1-6-25(4,5)24(29)31-21-10-14(2)9-16-11-20(27)15(3)19(23(16)21)8-7-18-12-17(26)13-22(28)30-18/h9,11,15,17-21,23,26-27H,6-8,10,12-13H2,1-5H3/t15-,17-,18-,19+,20-,21+,23+/m1/s1
InChIKey
ZHTMJJNBYMYMRV-VVSCFXOTSA-N
Chemical Structure
2D Structure
2D structure of 3'(S)-Hydroxy Simvastatin
CAS: 133645-46-2
CID: 21728613
Formula: C25H38O6
MW: 434.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.6
XLogP33.2
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
Complexity751
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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