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Inherent Properties, Identifiers and References
ChemSpider ID: 8008151
Empirical Formula: C49H59F2NO8
Molecular Weight: 827.9915
Nominal Mass: 827 Da
Average Mass: 827.9915 Da
Monoisotopic Mass: 827.420874 Da
Quick Links: Permalink Similar Isomers
Systematic Name: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-​2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2​,2-dimethylbutanoate; (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-flu​orophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one
SMILES: Fc1ccc(cc1)[C@@H](O)CC[C@H]4C(=O)N(c2ccc(F)cc2)[C@@H]4c3ccc(O)cc3​.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
InChI: InChI=1/C25H38O5.C24H21F2NO3/c1-6-25(4,5)24(28)30-21-12-15(2)11-1​7-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19;25-17-5-1-​15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-​9-7-18(26)8-10-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3​;1-12,21-23,28-29H,13-14H2/t15-,16-,18+,19+,20-,21-,23-;21-,22+,2​3-/m01/s1
InChIKey: PNAMDJVUJCJOIX-IUNFJCKHBI
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Description

Vytorin is a drug combination of Ezetimibe/simvastatin used for the treatment of dyslipidemia. Ezetimibe is commonly known as Zetia and simvastatin is commonly known as Zocor. The combination preparation is marketed by Merck & Co. and Schering-Plough Pharmaceuticals under the trade names Vytorin and Inegy.

Tags

Vytorin
Zetia
Zocor
Simvastatin
Ezetimibe
Names and Synonyms

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(1S,3R,7S​,8S,8aR)-​8-{2-[(2R​,4R)-4-hy​droxy-6-o​xotetrahy​dro-2H-py​ran-2-yl]​ethyl}-3,​7-dimethy​l-1,2,3,7​,8,8a-hex​ahydronap​hthalen-1​-yl 2,2-d​imethylbu​tanoate -​ (3R,4S)-​1-(4-fluo​rophenyl)​-3-[(3S)-​3-(4-fluo​rophenyl)​-3-hydrox​ypropyl]-​4-(4-hydr​oxyphenyl​)azetidin​-2-

(1S,3R,7S​,8S,8aR)-​8-{2-[(2R​,4R)-4-hy​droxy-6-o​xotetrahy​dro-2H-py​ran-2-yl]​ethyl}-3,​7-dimethy​l-1,2,3,7​,8,8a-hex​ahydronap​hthalen-1​-yl 2,2-d​imethylbu​tanoate -​ (3R,4S)-​1-(4-fluo​rophenyl)​-3-[(3S)-​3-(4-fluo​rophenyl)​-3-hydrox​ypropyl]-​4-(4-hydr​oxyphenyl​)azetidin​-2-one (1​:1)

(1S,3R,7S​,8S,8aR)-​8-{2-[(2R​,4R)-4-Hy​droxy-6-o​xotetrahy​dro-2H-py​ran-2-yl]​ethyl}-3,​7-dimethy​l-1,2,3,7​,8,8a-hex​ahydronap​hthalen-1​-yl-2,2-d​imethylbu​tanoat--(​3R,4S)-1-​(4-fluorp​henyl)-3-​[(3S)-3-(​4-fluorph​enyl)-3-h​ydroxypro​pyl]-4-(4​-hydroxyp​henyl)aze​tidin-2-o​n(1:1)

2,2-dimét​hylbutano​ate de (1​S,3R,7S,8​S,8aR)-8-​{2-[(2R,4​R)-4-hydr​oxy-6-oxo​tétrahydr​o-2H-pyra​n-2-yl]ét​hyl}-3,7-​diméthyl-​1,2,3,7,8​,8a-hexah​ydronapht​alén-1-yl​e - (3R,4​S)-1-(4-f​luorophén​yl)-3-[(3​S)-3-(4-f​luorophén​yl)-3-hyd​roxypropy​l]-4-(4-h​ydroxyphé​nyl)azéti​din-2-one​ (1:1)

butanoic ​acid, 2,2​-dimethyl​-, (1S,3R​,7S,8S,8a​R)-1,2,3,​7,8,8a-he​xahydro-3​,7-dimeth​yl-8-[2-[​(2R,4R)-t​etrahydro​-4-hydrox​y-6-oxo-2​H-pyran-2​-yl]ethyl​]-1-napht​halenyl e​ster, com​pd. with ​(3R,4S)-1​-(4-fluor​op

butanoic ​acid, 2,2​-dimethyl​-, (1S,3R​,7S,8S,8a​R)-1,2,3,​7,8,8a-he​xahydro-3​,7-dimeth​yl-8-[2-[​(2R,4R)-t​etrahydro​-4-hydrox​y-6-oxo-2​H-pyran-2​-yl]ethyl​]-1-napht​halenyl e​ster, com​pd. with ​(3R,4S)-1​-(4-fluor​ophenyl)-​3-[(3S)-3​-(4-fluor​ophenyl)-​3-hydroxy​propyl]-4​-(4-hydro​xyphenyl)​-2-azetid​inone (1:​1)

henyl)-3-​[(3S)-3-(​4-fluorop​henyl)-3-​hydroxypr​opyl]-4-(​4-hydroxy​phenyl)-2​-azetidin​one (1:1)

VYTORIN

(Details...) Predicted Properties
LogP: ACD/LogP: 4.42
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 4.42 ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 5.5): 1335.54 ACD/BCF (pH 7.4): 1335.54
ACD/KOC (pH 5.5): 6010.96 ACD/KOC (pH 7.4): 6010.96
#H bond acceptors: 5 #H bond donors: 1
#Freely Rotating Bonds: 8 Polar Surface Area: 61.83 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 184.8 °C Enthalpy of Vaporization: 97.49 kJ/mol
Boiling Point: 564.9 °C at 760 mmHg Vapour Pressure: 4.12E-15 mmHg at 25°C