Echinomycin

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 80
Total Number of Articles : 83
PubChem 138402870
Molecular Formula

C51H64N12O12S2

SMILES

C[C@@H]1C(=O)N([C@@H]2CS[C@@H]([C@H](C(=O)N([C@@H](C(=O)OC[C@@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)[C@H](NC(=O)[C@H](COC(=O)[C@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C

InChI

InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37-,38-,39-,40+,51+/m1/s1

synonyms
  • Echinomycin
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Properties
Property Value
MW 1101.3 g/mol
HBD 4
HBA 18
Rotatable Bond Count 7
Exact Mass 1100.42080787 g/mol
Monoisotopic Mass 1100.42080787 g/mol
Heavy Atom Count 77
Isotope Atom Count 0
Atom Stereo Count 9
Covalent Unit Count 1
Complexity 2200
xlogp 2.7
Topological Polar Surface Area 352