- 7 of 7 defined stereocentres
(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
O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)C(C)(C)CC CopyCopied
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 CopyCopied
RYMZZMVNJRMUDD-HGQWONQESA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(+)-Simvastatin
(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 [ACD/IUPAC Name]
(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,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-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
2,2-diméthylbutanoate de (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotétrahydro-2H-pyran-2-yl]éthyl}-3,7-diméthyl-1,2,3,7,8,8a-hexahydronaphtalén-1-yle
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
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
Cholestat
Coledis
Colemin
Corolin
Kolestevan
Lipex [Wiki]
Lipinorm
Liponorm
Lipovas
Modutrol
Nor-Vastina
Rechol
simcor
Simvastatin [Wiki]
Simvastatin (JAN/USP) [USP] [JAN]
simvastatin [INN_en]
Simvastatin [USAN:BAN:INN] [INN] [USAN]
Simvastatina [Spanish]
Simvastatine [French]
Simvastatinum [Latin]
Simvotin
Sivastin
Valemia
Velostatin
Zocord
Simvastatin
(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-naphthalenyly-2,2-dimethyl butanoate
(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,8aS)-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-dimethylbutanoate
2,2-Dimethyl-butyric acid (1S,3R,7S,8S,8aR)-8-[2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl 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
337376-15-5
4768037 [Beilstein]
79902-63-9 [RN]
8-[2-(4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate
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-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-
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-(1α,3α,7β,8β(2S*,4S*),8aβ))-
Colemin;
Colemin;Denan;Lipex;Liponorm;Lodales;Medipo;Pantok;Sinvacor;Sivastin;Synvinolin;Velastatin;Zocor;Zocord
Denan
L 644128-000U
Labistatin
Lodal s
Lodales
Medipo
Nivelipol
Pantok
Rendapid
Simovil
Sinvacor
Synvinolin
Vasotenal
Zocor [Wiki]
Zocor, Simlup, Simcard, Simvacor, Simvoget
DRG 0320 [DBID]
GMK-733 [DBID]
MK 733 [DBID]
AIDS111666 [DBID]
AIDS-111666 [DBID]
BRN 4768037 [DBID]
CCRIS 7558 [DBID]
CHEBI:9150 [DBID]
D00434 [DBID]
DivK1c_006991 [DBID]
DRG-0320 [DBID]
KBio1_001935 [DBID]
KBio2_002197 [DBID]
KBio2_004765 [DBID]
KBio2_007333 [DBID]
KBio3_001557 [DBID]
KBioGR_001244 [DBID]
KBioSS_002197 [DBID]
LS-46264 [DBID]
MK 0733 [DBID]
MK-0733 [DBID]
MK-733 [DBID]
NCGC00017324-01 [DBID]
nchembio790-comp16 [DBID]
Prestwick_171 [DBID]
Prestwick0_000865 [DBID]
Prestwick1_000865 [DBID]
S6196_SIGMA [DBID]
SPBio_001881 [DBID]
SPBio_002830 [DBID]
SpecPlus_000895 [DBID]
Spectrum_001717 [DBID]
Spectrum2_001671 [DBID]
Spectrum3_000669 [DBID]
Spectrum4_000632 [DBID]
TNP00259 [DBID]
ZINC03780893 [DBID]
Data supplied by datasources and users.
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.19 Log Kow (Exper. database match) = 4.68 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.59 (Adapted Stein & Brown method) Melting Pt (deg C): 206.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-012 (Modified Grain method) MP (exp database): 135-138 deg C Subcooled liquid VP: 5.4E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.7653 log Kow used: 4.68 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.047687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.044E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (exp database) Log Kaw used: -7.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.620 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8714 Biowin2 (Non-Linear Model) : 0.9902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5024 (weeks-months) Biowin4 (Primary Survey Model) : 3.6778 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6983 Biowin6 (MITI Non-Linear Model): 0.1205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3540 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.2E-009 Pa (5.4E-011 mm Hg) Log Koa (Koawin est ): 12.620 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 417 Octanol/air (Koa) model: 1.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.1157 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.502 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9643 Log Koc: 3.984 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.904 (BCF = 800.9) log Kow used: 4.68 (expkow database) Volatilization from Water: Henry LC: 2.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.263E+006 hours (1.776E+005 days) Half-Life from Model Lake : 4.65E+007 hours (1.938E+006 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00839 0.221 1000 Water 14.2 900 1000 Soil 69.9 1.8e+003 1000 Sediment 16 8.1e+003 0 Persistence Time: 1.25e+003 hr
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