6-Exomethylenesimvastatin

Base Information

• Chemical Name: 6-Exomethylenesimvastatin
• CAS No.: 121624-18-8
• Molecular Formula: C₂₅H₃₆O₅
• Molecular Weight: 416.558
• UNII: 72UQ8975UG
• ChEMBL ID: CHEMBL3544663
• DSSTox Substance ID: DTXSID10153319
• Wikidata: Q27266099
• Mol file: 121624-18-8.mol

Synonyms:6-Exomethylenesimvastatin;6'-Exomethylene simvastatin;121624-18-8;Simvastatin, 3-exomethylene-;Simvastatin, 6-exomethylene-;72UQ8975UG;[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-methylidene-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate;Butanoic acid, 2,2-dimethyl-, (1S,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-7-methyl-3-methylene-8-(2-((2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester;UNII-72UQ8975UG;CHEMBL3544663;SCHEMBL11961973;DTXSID10153319;Butanoic acid, 2,2-dimethyl-, 1,2,3,7,8,8a-hexahydro-7-methyl-3-methylene-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1alpha,7beta,8beta(2S*,4S*),8abeta))-;NS00116687;J-004548;Q27266099;(1R,7S,8S)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-7-methyl-3-methylene-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate;BUTANOIC ACID, 2,2-DIMETHYL-, 1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-3-METHYLENE-8-(2-(TETRAHYDRO-4-HYDROXY-6-OXO-2H-PYRAN-2-YL)ETHYL)-1-NAPHTHALENYL ESTER, (1S-(1.ALPHA.,7.BETA.,8.BETA.(2S*,4S*),8A.BETA.))-

Chemical Property of 6-Exomethylenesimvastatin

Chemical Property:

• PSA: 72.83000
• LogP: 4.50570
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 416.25627424
• Heavy Atom Count: 30
• Complexity: 747

Purity/Quality:

99% ^*data from raw suppliers

6’-ExomethyleneSimvastatin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)(C)C(=O)OC1CC(=C)C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O
• Isomeric SMILES: CCC(C)(C)C(=O)O[C@H]1CC(=C)C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O
• Uses: A metabolite of Simvastatin A metabolite of Simvastatin.

Technology Process of 6-Exomethylenesimvastatin

There total 1 articles about 6-Exomethylenesimvastatin which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

simvastatin (123049-81-0,79902-63-9) → 6β'-hydroxy simvastatin (134523-09-4) + 6'-Exomethylene-Simvastatin (121624-18-8)

Guidance literature:

With D-glucose 6-phosphate; human CYP₃A₄; nicotinamide adenine dinucleotide phosphate; In dimethyl sulfoxide; pH=7.4; Concentration; Reagent/catalyst; Kinetics; aq. phosphate buffer; Enzymatic reaction;

DOI:10.1124/dmd.110.036392

upstream raw materials:

simvastatin

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