Dm-CHOC-pen

Base Information

• Chemical Name: Dm-CHOC-pen
• CAS No.: 942149-56-6
• Molecular Formula: C₃₅H₄₈Cl₅NO₄
• Molecular Weight: 724.035
• UNII: 1S83F4T2WE
• ChEMBL ID: CHEMBL4297253
• Metabolomics Workbench ID: 155268
• NCI Thesaurus Code: C90539
• Wikidata: Q76507469
• Mol file: 942149-56-6.mol

Synonyms:Dm-CHOC-pen;Mipicoledine;942149-56-6;4-Demethyl-4-cholesteryloxycarbonylpenclomedine;1S83F4T2WE;4-Demethylcholesteryloxycarbonylpenclomedine;UNII-1S83F4T2WE;(3beta)-Cholest-5-en-3-yl 3,5-dichloro-2-methoxy-6-(trichloromethyl)pyridin-4-yl carbonate;[3,5-dichloro-2-methoxy-6-(trichloromethyl)pyridin-4-yl] [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate;3,5-dichloro-2-methoxy-6-(trichloromethyl)pyridin-4-yl ((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) carbonate;MIPICOLEDINE [INN];CHEMBL4297253;SCHEMBL23777539;AKOS040751622;DB15075;HY-16173;CS-0006177;(3.BETA.)-CHOLEST-5-EN-3-YL 3,5-DICHLORO-2-METHOXY-6-(TRICHLOROMETHYL)PYRIDIN-4-YL CARBONATE;CHOLEST-5-EN-3-OL (3.BETA.)-, 3-(3,5-DICHLORO-2-METHOXY-6-(TRICHLOROMETHYL)-4-PYRIDINYL CARBONATE);CHOLEST-5-EN-3.BETA.-YL 3,5-DICHLORO-2-METHOXY-6-(TRICHLOROMETHYL)PYRIDIN-4-YL CARBONATE

Chemical Property of Dm-CHOC-pen

Chemical Property:

• PSA: 57.65000
• LogP: 12.14910
• XLogP3: 13.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 723.199647
• Heavy Atom Count: 45
• Complexity: 1080

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OC5=C(C(=NC(=C5Cl)OC)C(Cl)(Cl)Cl)Cl)C)C
• Isomeric SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)OC5=C(C(=NC(=C5Cl)OC)C(Cl)(Cl)Cl)Cl)C)C
• Recent ClinicalTrials: DM-CHOC-PEN for Brain Tumors in AYA Subjects

Technology Process of Dm-CHOC-pen

There total 1 articles about Dm-CHOC-pen 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: 91.0%

cholesterol chloroformate (7144-08-3) + 3,5-dichloro-2-methoxy-4-hydroxy-6-(trichloromethyl)-pyridine (176046-79-0) → 4-demethylcholesteryloxycarbonylpenclomedine (942149-56-6)

Guidance literature:

With triethylamine; In dichloromethane; at -78 ℃; for 3.75h; Cooling with acetone-dry ice;

upstream raw materials:

cholesterol chloroformate

3,5-dichloro-2-methoxy-4-hydroxy-6-(trichloromethyl)-pyridine

Refernces