simvastatin

[(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

CAS: 79902-63-9

Molecular Formula	`C25H38O5`
Molecular Weight	418.6 g/mol
LogP	4.7
Topological Polar Surface Area	72.8 A2
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	5
Rotatable Bonds	7
Exact Mass	418.2719
Heavy Atoms	30
Complexity	706.0

Chemical Identifiers

CAS Number	79902-63-9
SMILES	`CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C`
InChIKey	`RYMZZMVNJRMUDD-HGQWONQESA-N`

📖 Product Overview

simvastatin (CAS: 79902-63-9) is a chemical compound with molecular formula C25H38O5 and molecular weight 418.6 g/mol. Its IUPAC systematic name is [(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. LogP 4.7 Topological Polar Surface Area 72.8 A2 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 5 Rotatable Bonds 7 Exact Mass 418.2719 Heavy Atoms 30 Complexity 706.0 InChI Key: RYMZZMVNJRMUDD-HGQWONQESA-N. SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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