1QN-echinomycin
Basic information
- CAS
77195-99-4- Standard SMILES
CSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c3cnc4ccccc4n3)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
ITWKZNYKGRGXPU-UHFFFAOYSA-N- Molecular formula
- C52H65N11O12S2
- Average molar mass
- 1,100.3 g/mol
- Monoisotopic mass
- 1,099.4255589
Overview
one quinoxaline moiety of echinomycin is replaced by a quinoline moiety
Names & identifiers
- Preferred name
- 1QN-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]quinoxaline-2-carboxamide
- English name
- 1QN-echinomycin
- Molecular formula
- C52H65N11O12S2
- Molecular weight
- 1100.27
Names & synonyms
1QN-Echinomycin77195-99-4RefChem:79974N-[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]quinoxaline-2-carboxamideQuinomycin A, 1-(N-(2-quinolinylcarbonyl)-D-serine)-Quinomycin A, 1-[N-(2-quinolinylcarbonyl)-D-serine]- (9CI)
Database identifiers
- CAS
77195-99-4- PubChem CID
- 196496
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 340 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 7
- Heavy atoms
- 77
- Formal charge
- 0
- Complexity
- 2,190
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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