CID 9874188

Base Information

• Chemical Name: CID 9874188
• CAS No.: 202350-68-3
• Molecular Formula: C32H35NO13
• Molecular Weight: 641.629
• UNII: CQ5A9ZNT7C
• ChEMBL ID: CHEMBL4777727
• Mol file: 202350-68-3.mol

Synonyms:3'-deamino-3'',4'-anhydro-(2''(S)-methoxy-3''(R)-oxy-4''-morpholinyl)doxorubicin;3'-deamino-3'',4'-anhydro-(2''-methoxy-3''-oxy-4''-morpholinyl)doxorubicin;PNU 159682;PNU-159682

Chemical Property of CID 9874188

Chemical Property:

• Boiling Point: 838.5±65.0 °C(Predicted)
• PKA: 7.34±0.60(Predicted)
• PSA: 190.75000
• Density: 1.58±0.1 g/cm3(Predicted)
• LogP: 0.64920
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 6
• Exact Mass: 641.21084017
• Heavy Atom Count: 46
• Complexity: 1200

Purity/Quality:

95% ^*data from raw suppliers

PNU-159682 98+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C2C(CC(O1)OC3CC(CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)CO)O)N7CCOC(C7O2)OC
• Isomeric SMILES: C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@H]3C[C@@](CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)CO)O)N7CCO[C@@H]([C@H]7O2)OC
• Uses: PNU-159682 can be used in EDV nanocell technology to overcome drug resistance.

Technology Process of CID 9874188

There total 9 articles about CID 9874188 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: 60.0%

C38H49NO13Si → (8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-(((1S,3R,4aS,9S,9aR,10aS)-9-methoxy-1-methyloctahydro-1H-pyrano[4’,3’:4,5]oxazolo[2,3-c][1,4]oxazin-3-yl)oxy)-7,8,9,10-tetrahydrotetracene-5,5,12-dione (202350-68-3)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at -3 - 2 ℃; for 0.583333h;

Reference yield: 50.0%

C32H37NO14 (179484-51-6) → (8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-(((1S,3R,4aS,9S,9aR,10aS)-9-methoxy-1-methyloctahydro-1H-pyrano[4’,3’:4,5]oxazolo[2,3-c][1,4]oxazin-3-yl)oxy)-7,8,9,10-tetrahydrotetracene-5,5,12-dione (202350-68-3)

Guidance literature:

With 1,3,5-trichloro-2,4,6-triazine; potassium carbonate; In acetonitrile; at 20 ℃; for 0.333333h;

Reference yield: 50.0%

C48H53NO13Si → (8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-(((1S,3R,4aS,9S,9aR,10aS)-9-methoxy-1-methyloctahydro-1H-pyrano[4’,3’:4,5]oxazolo[2,3-c][1,4]oxazin-3-yl)oxy)-7,8,9,10-tetrahydrotetracene-5,5,12-dione (202350-68-3)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at -3 - 2 ℃; for 0.583333h;

upstream raw materials:

3'-deamino-3'-[2''(S)-methoxy-4''-morpholinyl]doxorubicin hydrochloride

C₃₂H₃₇NO₁₄

Downstream raw materials:

ethyl [(1-{2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-{[(1S,3R,4aS,9S,9aR,10aS)-9-methoxy-1-methyloctahydro-1H-pyrano[4',3':4,5][1,3]oxazolo[2,3-c][1,4]oxazin-3-yl]oxy}6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-2-yl]ethoxy}cyclohexyl)oxy]acetate

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