C56H74N4O4S4

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/C56H74N4O4S4/c1-7-13-17-19-21-23-27-63-55(61)41(35-57)29-43-31-45-51(65-43)53-47(59(45)37-39(11-5)25-15-9-3)33-49(67-53)50-34-48-54(68-50)52-46(60(48)38-40(12-6)26-16-10-4)32-44(66-52)30-42(36-58)56(62)64-28-24-22-20-18-14-8-2/h29-34,39-40H,7-28,37-38H2,1-6H3/b41-29-,42-30+, and canonical SMILES descriptor[cheminf_000007]: CCCCC(Cn1c2cc(sc2c2c1cc(s2)/C=C(\C(=O)OCCCCCCCC)/C#N)c1sc2c(c1)n(c1c2sc(c1)/C=C(/C(=O)OCCCCCCCC)\C#N)CC(CCCC)CC)CC, 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-51215

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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)

CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

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