Cyclotheonamide A

Base Information

• Chemical Name: Cyclotheonamide A
• CAS No.: 129033-04-1
• Molecular Formula: C36H45 N9 O8
• Molecular Weight: 731.809
• UNII: 2Y1TEH8EW7
• Wikidata: Q27095088
• Pharos Ligand ID: JFF2KRWA8TZJ
• Metabolomics Workbench ID: 131960
• ChEMBL ID: CHEMBL342672
• Mol file: 129033-04-1.mol

Synonyms:cyclotheonamide A

Chemical Property of Cyclotheonamide A

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 322.29000
• Density: 1.44g/cm³
• LogP: 3.00970
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 731.33910943
• Heavy Atom Count: 53
• Complexity: 1370

Purity/Quality:

98% ^*data from raw suppliers

CYCLOTHEONAMIDE A 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2C(=O)NC(C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC(C(=O)N2C1)NC=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CCCN=C(N)N
• Isomeric SMILES: C1C[C@H]2C(=O)N[C@H](C(=O)C(=O)N[C@@H](C(=O)N[C@H](/C=C/C(=O)NC[C@@H](C(=O)N2C1)NC=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CCCN=C(N)N

Technology Process of Cyclotheonamide A

There total 6 articles about Cyclotheonamide A 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:

C42H59N9O8Si → Cyclotheonamide A (129033-04-1)

Guidance literature:

With hydrogen fluoride; methoxybenzene; at 0 ℃; for 3h;

Reference yield:

C66H88F5N9O14SSi → Cyclotheonamide A (129033-04-1)

Guidance literature:

Multi-step reaction with 4 steps

1: N-methylmorpholine / CH₂Cl₂ / 12 h / Ambient temperature

2: 83 percent / Dess-Martin periodinane / acetonitrile / 1 h / 80 °C

3: HF, pyridine / tetrahydrofuran

4: CF₃CO₂H, thioanisole

With 4-methyl-morpholine; pyridine; methyl-phenyl-thioether; hydrogen fluoride; Dess-Martin periodane; trifluoroacetic acid; In tetrahydrofuran; dichloromethane; acetonitrile;

DOI:10.1021/jo00073a010

Reference yield:

C60H85N9O13SSi → Cyclotheonamide A (129033-04-1)

Guidance literature:

Multi-step reaction with 2 steps

1: HF, pyridine / tetrahydrofuran

2: CF₃CO₂H, thioanisole

With pyridine; methyl-phenyl-thioether; hydrogen fluoride; trifluoroacetic acid; In tetrahydrofuran;

DOI:10.1021/jo00073a010

Refernces

• 1、 Wipf,Kim. "Total synthesis of cyclotheonamide A". . p. 5592 - 5594. Retrieved 2007/10/02.