Chemical Properties of Simvastatin (CAS 79902-63-9)

Simvastatin

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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
  • 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-, (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»]]-
  • Synvinolin
  • Zocor
Sources

Physical Properties

Property Value Unit Source
Δf -299.99 kJ/mol Joback Calculated Property
Δfgas -1036.80 kJ/mol Joback Calculated Property
Δfus 53.50 kJ/mol Joback Calculated Property
Δvap 105.49 kJ/mol Joback Calculated Property
logPoct/wat 4.59 Crippen Calculated Property
Pc 1153.00 kPa Joback Calculated Property
Tboil 1066.14 K Joback Calculated Property
Tc 1306.44 K Joback Calculated Property
Tfus 627.96 K Joback Calculated Property
Vc 1.28 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1295.56 J/mol×K 1066.14 Joback Calculated Property
ΔfusH 32.17 kJ/mol 412.6 NIST
ΔfusH 29.59 kJ/mol 413.8 NIST

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 1
-O- (ring) 1
>C=O (ring) 1
>C=O (nonring) 1
-OH (alcohol) 1
=CH- (ring) 3
=C< (ring) 1
-CH2- 3
>C< 1
-CH3 5
>CH- (ring) 7
-CH2- (ring) 3

Similar Compounds

Lovastatin. Simvastatin, trimethylsilyl ether. Lovastatin, trimethylsilyl deriv.. Chrysantenyl 2-methuylbutanoate. Chrysanthenyl hexanoate. cis-Chrysanthenyl pentanoate. cis-Chrysanthenyl butanoate. cis-Chrysanthenyl isobutyrate. Chrysanthenyl isovalerate. cis-Chrysanthenyl isovalerate. trans-Chrysanthenyl isovalerate. chrysanthenyl isovalerate I. chrysanthenyl isovalerate II. Khusinol acetate. (-)-2-Acetoxyamorpha-4,7(11)-diene.

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