C78H110N4O4S6

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/C78H110N4O4S6/c1-7-13-19-25-31-37-43-55(44-38-32-26-20-14-8-2)81-59-51-65(63-49-57-69(87-63)77(85)79(75(57)83)47-41-35-29-23-17-11-5)89-71(59)73-61(81)53-67(91-73)68-54-62-74(92-68)72-60(82(62)56(45-39-33-27-21-15-9-3)46-40-34-28-22-16-10-4)52-66(90-72)64-50-58-70(88-64)78(86)80(76(58)84)48-42-36-30-24-18-12-6/h49-56H,7-48H2,1-6H3, and canonical SMILES descriptor[cheminf_000007]: CCCCCCCCC(n1c2cc(sc2c2c1cc(s2)c1sc2c(c1)n(c1c2sc(c1)c1cc2c(s1)C(=O)N(C2=O)CCCCCCCC)C(CCCCCCCC)CCCCCCCC)c1cc2c(s1)C(=O)N(C2=O)CCCCCCCC)CCCCCCCC, 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]:

CC(O)=O

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-58678

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

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

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

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

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

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

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

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