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Simvastatin Ethyl Ester

CAT: 1596-AR-S01537-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S01537-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
864357-87-9
Synonyms
(3R,5R) -ethyl 7- ((1S,2S,6R,8S,8aR) -8- ((2,2-dimethylbutanoyl) oxy) -2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl) -3,5-dihydroxyheptanoate
Molecular Formula
C27H44O6
Molecular Weight
464.64
API Name
Simvastatin

Chemical Information

Simvastatin Hydroxy Acid Ethyl Ester
CAS Number864357-87-9
PubChem CID71752200
IUPAC Nameethyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
Molecular FormulaC27H44O6
Molecular Weight464.6
XLogP4.6
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count33
Formal Charge0
Complexity724
SMILES
CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)OCC)O)O)C
InChI
InChI=1S/C27H44O6/c1-7-27(5,6)26(31)33-23-14-17(3)13-19-10-9-18(4)22(25(19)23)12-11-20(28)15-21(29)16-24(30)32-8-2/h9-10,13,17-18,20-23,25,28-29H,7-8,11-12,14-16H2,1-6H3/t17-,18-,20+,21+,22-,23-,25-/m0/s1
InChIKey
VVAUQJHCHXQKFR-MLKWKJRISA-N
Chemical Structure
2D Structure
2D structure of Simvastatin Hydroxy Acid Ethyl Ester
CAS: 864357-87-9
CID: 71752200
Formula: C27H44O6
MW: 464.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.6
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass464.31378912
Monoisotopic Mass464.31378912
Topological Polar Surface Area93.1 Ų
Heavy Atom Count33
Formal Charge0
Complexity724
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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