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Home> Encyclopedia >Pharmaceutical>Pharmaceutical Intermediates>Organic Intermediate
Simvastatin structure
Simvastatin structure


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
CAS No.: 79902-63-9
Molecular Weight:418.56622
Modify Date.: 2022-11-22 17:02
Introduction: Simvastatin is an once-daily hypolipemic, an analog of lovastatin indicated for thetreatment of atherosclerosis. In patients with Type IN or IIB hypercholesterolemia,simvastatin reportedly produces significant reductions in total serum cholesterol, LDL,mglycerides and apolipoprotein-B, while HDL and apolipoprotein-A levels are increased. View more+
1. Names and Identifiers
1.1 Name
1.2 Synonyms

(1s-(1-alpha,3-dro-4-hydroxy-6-oxo-2h-pyran-2-yl)ethyl)-1-naphthalenyleste (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate [(1S,3R,7R,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoat [1S-[1a,3a,7b,8b(2S*,4S*),8ab]]-2,2-Dimethylbutanoic Acid1,2,3,7,8,8a-Hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl Ester [1S-[1α,3α,7β,8β(2S^^,4S^^),8αβ]-2,2-Dimethylbutanoic acid 1,2,3,7,8,8α-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-y1)ethyl]-1-naphthyl ester [8-[2-(4-Hydroxy-6-oxo-tetrahydropyran-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]2,2-dimethylbutanoate 2,2-Dimethylbutanoic acid (1S)-1,2,3,7,8,8aα-hexahydro-3β,7α-dimethyl-8α-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]naphthalen-1β-yl ester 2,2-Dimethylbutanoic acid (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester 2,2-Dimethylbutyric Acid 8-Ester with (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-Hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl]ethyl]tetrahydro-4-hydroxy-2H-pyran-2-one 7-beta,8-beta(2s*,4s*),8a-beta))-alph Butanoic acid, 2,2-dimethyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester Butanoic acid, 2,2-dimethyl-, 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, (1S-(1-alpha,3-alpha,7- beta,8-beta(2S*,4S*),8a-beta)) Cholestat Coledis Colemin Corolin Denan EINECS 404-520-2 Eucor Kolestevan Lipex Lipinorm Liponorm Lipovas Lodaiès MFCD00072007 Modutrol Nor-Vastina Rechol simcor simvasterol Simvotin Sivastin Valemia Velostatin ZOCOR Zocord

1.3 CAS No.
1.4 CID
1.6 Molecular Formula
C25H38O5 (isomer)
1.7 Inchi
1.8 InChkey
1.9 Canonical Smiles
1.10 Isomers Smiles
2. Properties
2.1 Density
1.11 g/cm3
2.1 Melting point
139 °C
2.1 Boiling point
564.9 °C at 760 mmHg
2.1 Refractive index
2.1 Flash Point
184.8 °C
2.1 Precise Quality
2.1 PSA
2.1 logP
2.1 Solubility
DMSO: ≥20mg/mL
2.2 Appearance
2.3 Color/Form
2.4 pKa
2.5 Water Solubility
H2O: Insoluble ;DMSO: ≥20mg/mL
2.6 Spectral Properties
UV max (acetonitrile): 231, 238, 247 nm (A(1% 1 cm) = 516, 604, 408, respectively)
2.7 Stability
Simvastatin tablets should be stored at 5-30 deg C. When stored under these conditions, the tablets are stable for 24 months after the date of manufacture. The fixed-combination preparation containing simvastatin and ezetimibe should be stored in well-closed containers at 20-25 deg C.
2.8 StorageTemp
3. Use and Manufacturing
3.1 Definition
ChEBI: A carbobicyclic compound that is lovastatin in which the 2-methylbutyrate ester moiety has been replaced by a 2,2-dimethylbutyrate ester group. It is used as a cholesterol-lowering and anti-cardiovascular disease drug.
3.2 General Description
Simvastatin, 2,2-dimethyl butanoic acid,1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2-pyran-2-yl)ethyl]-1-naphthalenyl ester(Zocor), is an analog of lovastatin. These two drugs havemany similar properties. Both drugs, in the prodrug form,reach the liver unchanged after oral administration, wherethey undergo extensive metabolism to several open-ring hydroxyacids, including the active -hydroxy acids. They arealso highly bound to plasma proteins. These actions makethe bioavailability of simvastatin rather poor but better thanthat of lovastatin, which has been estimated to be 5%.
3.3 Usage
1. HMG-CoA reductase inhibitors, can reduce the concentration of serum total cholesterol level, inhibit synthesis of cholesterol. For treatment of primary hypercholesterolemia with cholesterol levels greater than 7.8mmol/L which is invalid or not tolerated in other treatments.2. Has role in reducing cholesterol, low-density lipoprotein cholesterol and very low density lipoprotein cholesterol.
4. Safety and Handling
4.1 Hazard Codes
4.1 Risk Statements
4.1 Safety Statements
4.1 Exposure Standards and Regulations
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl simvastatin, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.
4.2 Packing Group
4.2 Octanol/Water Partition Coefficient
log Kow = 4.68
4.3 Hazard Class
4.3 Hazard Declaration
4.3 DisposalMethods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
4.4 Caution Statement
P201, P202, P260, P263, P264, P270, P273, P280, P281, P302+P352, P305+P351+P338, P308+P313, P310, P314, P321, P332+P313, P362, P405, P501
4.4 Formulations/Preparations
Oral: Tablets, film coated: 5 mg Zocor (Merck); 10 mg Zocor (Merck); 20 mg Zocor (Merck); 40 mg Zocor (Merck); 80 mg Zocor (Merck).
Trade names: Denan, Liponorm, Lodales, Simovil, Sinvacor, Sivastin, Zocor, Zocord
4.5 WGK Germany
4.5 Safety

Safty information about Simvastatin (CAS NO.79902-63-9) is:
Hazard Codes:?IrritantXi
Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.
RIDADR: 3077
RTECS: EK7798000
HazardClass: 9
PackingGroup: III

4.6 Specification

?Simvastatin , its cas register number is 79902-63-9. It also can be called?[(1S,3R,7R,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoat ; Butanoic acid, 2,2-dimethyl-, 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, (1S-(1-alpha,3-alpha,7- beta,8-beta(2S*,4S*),8a-beta)) ; L-644128-000U ; MK-0733 ; Zocor .It is a?white powder.

4.7 Toxicity
Oral-Rat? LD50: 4438 mg/kg; Oral-Mouse LD50: 3000 mg/kg

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Signal word


Hazard statement(s)

H315 Causes skin irritation

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.


P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P391 Collect spillage.




P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification


9. Other Information
9.0 Storage features
Warehouse low temperature, ventilated, dry; closed light
10. Computational chemical data
  • Molecular Weight: 418.56622g/mol
  • Molecular Formula: C25H38O5
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 418.27192431
  • Monoisotopic Mass: 418.27192431
  • Complexity: 706
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 72.8
  • Heavy Atom Count: 30
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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