CID 16130411

Base Information

• Chemical Name: CID 16130411
• CAS No.: 160219-64-7
• Molecular Formula: C61H45 Cl6 N7 O15
• Molecular Weight: 1328.78
• Metabolomics Workbench ID: 64023
• Pharos Ligand ID: AHQ64CU8G99A
• Mol file: 160219-64-7.mol

Synonyms:chloropeptin;chloropeptin I

Chemical Property of CID 16130411

Chemical Property:

• XLogP3: 9.8
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 9
• Exact Mass: 1327.107530
• Heavy Atom Count: 89
• Complexity: 2560

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC=CC6=C5NC=C6CC(C(=O)NC(C(=O)NC4C(=O)NC(C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)C(=O)NC(C1=CC=C(C=C1)O)C(=O)O
• Isomeric SMILES: CN1C(CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC=CC6=C5NC=C6C[C@H](C(=O)NC(C(=O)N[C@H]4C(=O)NC(C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)C(=O)NC(C1=CC=C(C=C1)O)C(=O)O

Technology Process of CID 16130411

There total 2 articles about CID 16130411 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: 98.0%

isochloropeptin I methyl ester → chloropeptin I (160219-64-7)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; at 0 ℃; for 2h;

DOI:10.1021/ja030249r

Reference yield:

(S)-isocomplestatin → chloropeptin I (160219-64-7)

Guidance literature:

In trifluoroacetic acid; at 50 ℃; Product distribution; further acidic reagents;

DOI:10.1016/S0040-4039(98)00270-6

Reference yield:

chloropeptin I (160219-64-7) → p-hydroxyphenylglycine (6324-01-2) + C53H38Cl6N6O13

Guidance literature:

With trifluoroacetic acid; for 96h; Heating;

DOI:10.1021/np000632z

Downstream raw materials:

p-hydroxyphenylglycine

Refernces

• 1、 Singh,Jayasuriya,Salituro,Zink,Shafiee,Heimbuch,Silverman,Lingham,Genilloud,Teran,Vilella,Felock,Hazuda. "The complestatins as HIV-1 integrase inhibitors. Efficient isolation, structure elucidation, and inhibitory activities of isocomplestatin, chloropeptin I, new complestatins, A and B, and acid-hydrolysis products of chloropeptin I". . p. 874 - 882. Retrieved 2001.
• 2、 Deng, Hongbo,Jung, Jae-Kyung,Liu, Tao,Kuntz, Kevin W.,Snapper, Marc L.,Hoveyda, Amir H.. "Total synthesis of anti-HIV agent chloropeptin I". . p. 9032 - 9034. Retrieved 2007/10/03.