Simvastatin

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Catalog Number
ACM79902639-1
Product Name
Simvastatin
Structure
Structure
CAS
79902-63-9
Category
Heterocyclic Organic Compound
Synonyms
Kolestevan
IUPAC Name
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-Hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
Molecular Weight
418.57
Molecular Formula
C25H38O5
Canonical SMILES
CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
InChI
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChI Key
RYMZZMVNJRMUDD-HGQWONQESA-N
Boiling Point
564.9±50.0 °C
Melting Point
127-132 °C(lit.)
Flash Point
184.8 °C
Density
1.11±0.1 g/cm³
Solubility
Insoluble in water
Appearance
White solid
Storage
2-8 °C
Complexity
706
Exact Mass
418.27192431
Hazard Statements
Xi
Isomeric 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]3C[C@H](CC(=O)O3)O)C
Monoisotopic Mass
418.27192431
pKa
13.49±0.40(Predicted)
Refractive Index
1.53
Safety Description
26-36
Shipping
Room temperature
Stability
Stable for 2 years as supplied. Solutions in DMSO or ethanol may be stored at -20 °C for up to 2 months.
Storage Temperature
-20 °C
Topological Polar Surface Area
72.8 Ų
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