Echinomycin
C51H64N12O12S2
512-64-1 Copyright (C) 2025 ACS
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M  END
> <cas.rn>
512-64-1

> <ca.index.name>
L-Valine, N-(2-quinoxalinylcarbonyl)-O-[N-(2-quinoxalinylcarbonyl)-D-seryl-L-alanyl-3-mercapto-N,S-dimethylcysteinyl-N-methyl-L-valyl]-D-seryl-L-alanyl-N-methylcysteinyl-N-methyl-, (8→1)-lactone, cyclic (3→7)-thioether

> <molecular.formula>
C51H64N12O12S2

> <smiles.canonical>
O=C(NC1C(=O)NC(C(=O)N(C)C2C(=O)N(C)C(C(=O)OCC(NC(=O)C3=NC4=CC=CC=C4N=C3)C(=O)NC(C(=O)N(C)C(C(=O)N(C)C(C(=O)OC1)C(C)C)C(SC)SC2)C)C(C)C)C)C5=NC6=CC=CC=C6N=C5

> <molecular.weight>
1101.26

> <melting.point.experimental>
217-218 °C

> <boiling.point.predicted>
1427.234±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.411±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
9.377±0.70    Most Acidic Temp: 25 °C

$$$$
