C51H55Cl2N7O6

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C51H55Cl2N7O6/c52-42-22-18-40(19-23-42)31-58-33-46(61)55-44(28-37-12-4-1-5-13-37)50(65)56-45(29-38-14-6-2-7-15-38)51(66)57(27-11-10-26-54)34-47(62)60(32-41-20-24-43(53)25-21-41)36-49(64)59(35-48(58)63)30-39-16-8-3-9-17-39/h1-9,12-25,44-45H,10-11,26-36,54H2,(H,55,61)(H,56,65)/t44-,45-/m0/s1, and canonical SMILES descriptor[cheminf_000007]: NCCCCN1CC(=O)N(Cc2ccc(cc2)Cl)CC(=O)N(Cc2ccccc2)CC(=O)N(CC(=O)NC@HCc1ccccc1)Cc1ccc(cc1)Cl, and by the IUPAC name[cheminf_000107]: .

  The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

  The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-36567

  The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
  Melting point descriptor[CHEMINF_000256]: 
  Boiling point descriptor[CHEMINF_000257]: 
  Refractive index descriptor[CHEMINF_000253]:

  The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

    CHMO:0000470 | mass spectrometry (MS)

    CHMO:0000524 | liquid chromatography-mass spectrometry (LCMS)

  The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

  Used ontologies:
  CHEBI - Chemical Entities of Biological Interest
  CHEMINF - chemical information ontology (information entities about chemical entities)
  CHMO - Chemical Methods Ontology
  OBI - Ontology for Biomedical Investigations