- 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
- InChI Key
- RYMZZMVNJRMUDD-UHFFFAOYSA-N
- Formula
- C25H38O5
- SMILES
-
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC
(C)C(CCC3CC(O)CC(=O)O3)C21 - Molecular Weight1
- 418.57
- CAS
- 79902-63-9
- Other Names
-
- (+)-Simvastatin
- 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 (simvastatin)
- 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
- Butanoic acid, 2,2-dimethyl, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2yl)-ethyl)]-1-naphtalenyl ester, [1S-(1«alpha»,3«alpha», 7«beta», 8«beta»-(2S*, 4S*), 8a «beta»]]
- Butanoic acid, 2,2-dimethyl, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2yl)-ethyl)]-1-naphtalenyl ester, [1S-(1«alpha»,3«alpha», 7«beta», 8«beta»-(2S*, 4S*), 8a «beta»]]
- 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»]]-
- 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»]]-
- Synvinolin
- Zocor
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.8267 | Relay (... Calculated Property | |
| ΔfG° | -299.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1079.97 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | [30.13; 32.17] | kJ/mol |
|
| ΔfusH° | 32.17 | kJ/mol | Solubil... |
| ΔfusH° | 30.13 | kJ/mol | Solutio... |
| ΔvapH° | 139.07 | kJ/mol | Relay (... Calculated Property |
| IE | 8.20 | eV | Relay (... Calculated Property |
| log10WS | -5.00 | Relay (... Calculated Property | |
| logPoct/wat | 4.586 | Crippen Calculated Property | |
| McVol | 342.680 | ml/mol | McGowan Calculated Property |
| Pc | 1153.00 | kPa | Joback Calculated Property |
| Inp | 3221.90 | NIST | |
| Tboil | 699.82 | K | Relay (... Calculated Property |
| Tc | 961.87 | K | Relay (... Calculated Property |
| Tfus | 432.04 | K | Relay (... Calculated Property |
| Vc | 1.230 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1295.56; 1344.31] | J/mol×K | [1066.14; 1306.44] |
|
| Cp,gas | 1295.56 | J/mol×K | 1066.14 | Joback Calculated Property |
| Cp,gas | 1309.14 | J/mol×K | 1106.19 | Joback Calculated Property |
| Cp,gas | 1320.46 | J/mol×K | 1146.24 | Joback Calculated Property |
| Cp,gas | 1329.58 | J/mol×K | 1186.29 | Joback Calculated Property |
| Cp,gas | 1336.56 | J/mol×K | 1226.34 | Joback Calculated Property |
| Cp,gas | 1341.45 | J/mol×K | 1266.39 | Joback Calculated Property |
| Cp,gas | 1344.31 | J/mol×K | 1306.44 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Simvastatin.
Mixtures
- Acetic acid, methyl ester + Simvastatin
- Ethyl Acetate + Simvastatin
- Isopropyl acetate + Simvastatin
- Acetic acid, butyl ester + Simvastatin
- Isobutyl acetate + Simvastatin
- sec-Butyl acetate + Simvastatin
- Acetic acid, 1,1-dimethylethyl ester + Simvastatin
- Ethanol + Simvastatin
- 1-Propanol + Simvastatin
- 1-Butanol + Simvastatin
- 1-Pentanol + Simvastatin
- 1-Hexanol + Simvastatin
- 1-Octanol + Simvastatin
- n-Propyl acetate + Simvastatin
- Isobutyl acetate + Heptane + Simvastatin
- Carbon dioxide + Methylene chloride + Simvastatin
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Solubility and limiting activity coefficient of simvastatin in different organic solvents
- Solution thermodynamics of simvastatin in pure solvents and binary solvent mixtures
- Solubility of Simvastatin and Lovastatin in Mixtures of Dichloromethane and Supercritical Carbon Dioxide
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.