Basic information
- CAS
77196-00-0- Standard SMILES
CSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c3ccc4ccccc4n3)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c1ccc3ccccc3n1)C(=O)NC(C)C(=O)N2C- InChIKey
FGMKIQADVFUCIT-UHFFFAOYSA-N- Molecular formula
- C53H66N10O12S2
- Average molar mass
- 1,099.3 g/mol
- Monoisotopic mass
- 1,098.43030993
Overview
both quinoxaline moieties of echinomycin are replaced by quinoline moieties
Names & identifiers
- Preferred name
- 2QN-Echinomycin
- IUPAC
- N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide
- English name
- 2QN-echinomycin
- Molecular formula
- C53H66N10O12S2
- Molecular weight
- 1099.29
Names & synonyms
2QN-Echinomycin77196-00-0RefChem:90167N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamideQuinomycin A, 1-(N-(2-quinolinylcarbonyl)-D-serine)-5-(N-(2-quinolinylcarbonyl)-D-serine)-Echinomycin 2QN (9CI)
Database identifiers
- CAS
77196-00-0- PubChem CID
- 196497
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 327 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 7
- Heavy atoms
- 77
- Formal charge
- 0
- Complexity
- 2,190
Physicochemical properties
- Boiling point
- 1419.8 · 1419.8±65.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 10.4 · 10.40±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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