Duocarmycin D

Base Information

• Chemical Name: Duocarmycin D
• CAS No.: 169181-35-5
• Molecular Formula: C₂₆H₂₅N₃O₉
• Molecular Weight: 523.499
• DSSTox Substance ID: DTXSID80570357
• Metabolomics Workbench ID: 106404
• Wikidata: Q77511624
• Mol file: 169181-35-5.mol

Synonyms:Duocarmycin D;169181-35-5;methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carboxylate;OXYZQOYSQSPFMI-AREMUKBSSA-N;SCHEMBL23567938;DTXSID80570357;CHEBI:226214;Benzo1,2-b:4,3-bdipyrrole-2-carboxylic acid, 1,2,3,6-tetrahydro-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl-, methyl ester, (2R)-

Chemical Property of Duocarmycin D

Chemical Property:

• Boiling Point: 724.9±60.0 °C(Predicted)
• PKA: 8.94±0.40(Predicted)
• PSA: 161.34000
• Density: 1.53±0.1 g/cm3(Predicted)
• LogP: 2.71270
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 523.15907938
• Heavy Atom Count: 38
• Complexity: 951

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(=O)C2=C3C(=CC(=C2N1)O)N(C=C3CO)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)C(=O)OC
• Isomeric SMILES: C[C@@]1(C(=O)C2=C3C(=CC(=C2N1)O)N(C=C3CO)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)C(=O)OC

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