Cas no 118292-34-5 (Duocarmycin A)

Duocarmycin A is a potent antitumor antibiotic belonging to the duocarmycin family, renowned for its highly cytotoxic properties. It functions as a DNA alkylating agent, selectively binding to the minor groove of DNA and inducing irreversible damage, which triggers apoptosis in cancer cells. Its mechanism of action involves the cleavage of the cyclopropane ring, enabling covalent modification of adenine residues. Duocarmycin A exhibits exceptional potency against a range of cancer cell lines, particularly in low concentrations, making it a valuable tool for research in oncology and drug development. Its structural complexity and biological activity have also spurred interest in synthetic analogs for targeted therapies.
Duocarmycin A structure
Duocarmycin A structure
Product Name:Duocarmycin A
CAS No:118292-34-5
MF:C26H25N3O8
MW:507.492007017136
CID:151477
PubChem ID:11762918
Update Time:2025-10-29

Duocarmycin A Chemical and Physical Properties

Names and Identifiers

    • Cyclopropa[c]pyrrolo[3,2-e]indole-6-carboxylicacid,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, (6R,7bR,8aS)-
    • (+) Duocarmycin A
    • Cyclopropa[c]pyrrolo[3,2-e]indole-6-carboxylicacid,1,2,4,5,6,7,8,8a-octahydro-6-methyl-4,7-dio...
    • Duocarmycin A
    • Cyclopropacpyrrolo3,2-eindole-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, (6R,7bR,8aS)-
    • methyl 2-methyl-3,8-dioxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-1,2,3,4,4a,5,6,8-octahydrocyclopropa[c]pyrrolo[3,2-e]indole-2-carboxylate
    • DC-88-A
    • (7bR,8aS)-2-[(5,6,7-Trimethoxy-1H-indole-2-yl)carbonyl]-1,2,4,5,8,8aβ-hexahydro-4,7-dioxo-6-methylcyclopropa[c]pyrrolo[3,2-e]indole-6β-carboxylic acid methyl ester
    • (6R,7bR,8aS)-1,2,4,5,6,7,8,8aβ-Octahydro-6-methyl-4,7-dioxo-2-(5,6,7-trimethoxy-1H-indol-2-ylcarbonyl)cyclopropa[c]pyrrolo[3,2-e]indole-6β-carboxylic acid methyl ester
    • Methyl 2-methyl-3,8-dioxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2,3,4,4a,5,6,8-octahydrocyclopropa[c]pyrrolo[3,2-e]indole-2-carboxylate
    • Methyl 4-methyl-3,7-dioxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,1
    • SCHEMBL19493154
    • UNII-PJV9990868
    • Deuocarmycin A
    • HY-12455
    • methyl (1R,4R,12S)-4-methyl-3,7-dioxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),8-diene-4-carboxylate
    • CHEMBL161989
    • AKOS027256705
    • 118292-34-5
    • DC88-A
    • Cyclopropa(c)pyrrolo(3,2-e)indole-6-carboxylic acid, 1,2,3,5,6,7,8,8a-octahydro-6-methyl-4,7-dioxo-2-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-, methyl ester, (6R,7bR,8aS)-
    • DC-88A
    • DTXSID40922656
    • PJV9990868
    • DUMA
    • 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, (6R-(6alpha,7bR*,8aalpha))-
    • (+)-DUOCARMYCIN A
    • Q27286591
    • 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, (6R-(6.ALPHA.,7BR*,8A.ALPHA.))-
    • 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, (6R,7BR,8AS)-
    • 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
    • CS-0011399
    • DC 88A
    • MDL： MFCD00870416
    • Inchi： 1S/C26H25N3O8/c1-25(24(33)37-5)22(31)17-19(28-25)14(30)8-16-26(17)9-12(26)10-29(16)23(32)13-6-11-7-15(34-2)20(35-3)21(36-4)18(11)27-13/h6-8,12,27-28H,9-10H2,1-5H3/t12-,25-,26+/m1/s1
    • InChI Key： AZVARJHZBXHUSO-DZQVEHCYSA-N
    • SMILES： O=C1[C@@](C(=O)OC)(C)NC2C(C=C3[C@]4(C=21)C[C@@H]4CN3C(C1=CC2C=C(C(=C(C=2N1)OC)OC)OC)=O)=O

Computed Properties

  • Exact Mass: 506.15642
  • Monoisotopic Mass: 507.164165
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 37
  • Rotatable Bond Count: 6
  • Complexity: 1160
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 3
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2
  • Topological Polar Surface Area: 136

Experimental Properties

  • Density: 1.52
  • Boiling Point: 779.8°Cat760mmHg
  • Flash Point: 425.4°C
  • Refractive Index: 1.69
  • PSA: 133.36

Duocarmycin A Security Information

  • Storage Condition：(BD337800)

Duocarmycin A Pricemore >>

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