Trodusquemine

Base Information

• Chemical Name: Trodusquemine
• CAS No.: 186139-09-3
• UNII: KKC12PIF16
• DSSTox Substance ID: DTXSID701317590
• Nikkaji Number: J1.317.642F
• Wikipedia: Trodusquemine
• Wikidata: Q27282308
• NCI Thesaurus Code: C123882
• Pharos Ligand ID: 3P3X8YZ7DRQ8
• Metabolomics Workbench ID: 140637
• ChEMBL ID: CHEMBL508583
• Mol file: 186139-09-3.mol

Synonyms:3-N-1(spermine)-7, 24-dihydroxy-5-cholestane 24-sulfate;3beta-N-1(spermine)-7alpha, 24R-dihydroxy-5alpha-cholestane 24-sulfate;MSI 1436;MSI1436;trodusquemine

Chemical Property of Trodusquemine

Chemical Property:

• XLogP3: 4.3
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 20
• Exact Mass: 684.52234258
• Heavy Atom Count: 47
• Complexity: 1040

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCNCCCCNCCCN)C)O)C)OS(=O)(=O)O
• Isomeric SMILES: C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCNCCCN)C)O)C
• Recent ClinicalTrials: A Single Dose, Tolerance and Pharmacokinetic Study in Obese or Overweight Type 2 Diabetic Volunteers

Technology Process of Trodusquemine

There total 1 articles about Trodusquemine 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: 52.0%

spermine hydrochloride + potassium (5α,7α,24R)-7-hydroxy-3-ketocholestan-24-yl sulfate → Sulfuric acid mono-[(1R,4R)-4-((3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-{3-[4-(3-amino-propylamino)-butylamino]-propylamino}-7-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-1-isopropyl-pentyl] ester + MSI-1436 (186139-09-3)

Guidance literature:

spermine hydrochloride; potassium (5α,7α,24R)-7-hydroxy-3-ketocholestan-24-yl sulfate; With sodium methylate; In methanol; at 20 ℃;

With sodium tetrahydroborate; at -78 - 20 ℃;

DOI:10.1021/np990514f

Refernces