Duocarmycin A
[CAS# 118292-34-5]

Identification

• Name: Duocarmycin A
• 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, (6R-(6Alpha,7Br*,8Aalpha))-; Dc88-A; Deuocarmycin A
• Molecular Formula: C₂₆H₂₅N₃O₈
• Molecular Weight: 507.50
• CAS Registry Number: 118292-34-5
• SMILES: C5=C(C(N2C1=CC(=O)C4=C(C13C(C2)C3)C(C(C(=O)OC)(C)N4)=O)=O)[NH]C6=C5C=C(OC)C(=C6OC)OC
• 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
• InChIKey: AZVARJHZBXHUSO-UHFFFAOYSA-N

Properties

• Density: 1.523g/cm³ (Cal.)
• Boiling point: 779.836°C at 760 mmHg (Cal.)
• Flash point: 425.43°C (Cal.)