Vytorin
[(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;(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
Molecular Identity
Vytorin
[(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;(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
PubChem CID: 9832423
2D Structure
Properties
C49H59F2NO8
Molecular Formula
828.00
Molecular Weight
g/mol
827.4209
Exact Mass
Da
134
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
10
H-Bond Acceptors
1270
Complexity
SMILES
Canonical SMILES
SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C.C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)OIsomeric SMILES
SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C.C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)OSynonyms(19)
VytorinEzetimibe/simvastatin444313-53-5DTXSID80196177Ezetimibe; simvastatinRefChem:58980DTXCID90118668Butanoic 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, Mixture with (3R,4S)-1-(4-Fluorophenyl)-3-((3S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-2-azetidinoneINEGYEzetimibe and simvastatinSimvastatin and ezetimibeEzetimibe-simvastatin combinationMK 0653Aezetimibe, simvastatin drug combinationSCHEMBL29362402
Data from PubChem (NCBI)
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