Duocarmycin a

Base Information

• Chemical Name: Duocarmycin a
• CAS No.: 118292-34-5
• Molecular Formula: C₂₆H₂₅N₃O₈
• Molecular Weight: 507.5
• UNII: PJV9990868
• ChEMBL ID: CHEMBL161989
• DSSTox Substance ID: DTXSID40922656
• Metabolomics Workbench ID: 114848
• Nikkaji Number: J330.489B
• Mol file: 118292-34-5.mol

Synonyms:Cyclopropa(c)pyrrolo(3,2-e)indole-6-carboxylic acid, 1,2,4,5,6,7,8,8a-octahydro-6-methyl-4,7-dioxo-2-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-, methyl ester;DC 88-A;DC88-A;duocarmycin A

Chemical Property of Duocarmycin a

Chemical Property:

• Vapor Pressure: 2.89E-24mmHg at 25°C
• Boiling Point: 779.8°Cat760mmHg
• Flash Point: 425.4°C
• PSA: 136.26000
• Density: 1.52g/cm³
• LogP: 1.74720
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 507.16416476
• Heavy Atom Count: 37
• Complexity: 1160

Purity/Quality:

99%, ^*data from raw suppliers

DUOCARMYCIN A 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(=O)C2=C(N1)C(=O)C=C3C24CC4CN3C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)C(=O)OC
• Isomeric SMILES: C[C@@]1(C(=O)C2=C(N1)C(=O)C=C3[C@@]24C[C@@H]4CN3C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)C(=O)OC

Technology Process of Duocarmycin a

There total 136 articles about Duocarmycin 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: 99.0%

duocarmycin D1 (174873-36-0) → duocarmycin A (118292-34-5)

Guidance literature:

With tributylphosphine; 1,1'-azodicarbonyl-dipiperidine; In benzene; at 50 ℃; for 1h;

DOI:10.1021/ja953777e

Reference yield: 83.0%

methyl (2R,8S)-4-hydroxy-8-[(methanesulfonyl)oxy]-2-methyl-1-oxo-6-[(5,6,7-trimethoxyindol-2-yl)carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[3,2-f]quinoline-2-carboxylate (174873-38-2) → duocarmycin A (118292-34-5)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; at 25 ℃; for 2h;

DOI:10.1021/ja953777e

Reference yield: 77.0%

methyl (2R,8S)-1,2,3,6,7,8-hexahydro-4-hydroxy-8-(methanesulfonyloxy)methyl-2-methyl-1-oxo-6-<(5,6,7-trimethoxy-1H-indole-2-yl)carbonyl>benzo<1,2-b;4,3-b'>dipyrrole-2-carboxylate (157478-24-5) → duocarmycin A (118292-34-5)

Guidance literature:

With caesium carbonate; In acetonitrile; at 23 ℃; for 0.5h;

DOI:10.1021/ja035303i

upstream raw materials:

methyl (2R,8S)-1,2,3,6,7,8-hexahydro-4-hydroxy-8-(methanesulfonyloxy)methyl-2-methyl-1-oxo-6-<(5,6,7-trimethoxy-1H-indole-2-yl)carbonyl>benzo<1,2-b;4,3-b'>dipyrrole-2-carboxylate

duocarmycin B₂

duocarmycin B₁

methyl (2R,8S)-4-hydroxy-8-[(methanesulfonyl)oxy]-2-methyl-1-oxo-6-[(5,6,7-trimethoxyindol-2-yl)carbonyl]-2,3,6,7,8,9-hexahydro-1H-pyrrolo[3,2-f]quinoline-2-carboxylate

Downstream raw materials:

Duocarmycin C₂

Duocarmycin C1

duocarmycin B₂

duocarmycin B₁

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