C80H38S18

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/C80H38S18/c1-9-61(81-33-1)55-41-51(93-75(55)67-13-5-37-85-67)21-17-47-25-29-65(89-47)59-45-73(97-79(59)71-31-27-49(91-71)19-23-53-43-57(63-11-3-35-83-63)77(95-53)69-15-7-39-87-69)74-46-60(66-30-26-48(90-66)18-22-52-42-56(62-10-2-34-82-62)76(94-52)68-14-6-38-86-68)80(98-74)72-32-28-50(92-72)20-24-54-44-58(64-12-4-36-84-64)78(96-54)70-16-8-40-88-70/h1-16,25-46H, and canonical SMILES descriptor[cheminf_000007]: c1csc(c1)c1sc(cc1c1cccs1)C#Cc1ccc(s1)c1cc(sc1c1ccc(s1)C#Cc1sc(c(c1)c1cccs1)c1cccs1)c1sc(c(c1)c1ccc(s1)C#Cc1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)C#Cc1sc(c(c1)c1cccs1)c1cccs1, 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-58885

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:0000596 | distortionless enhancement with polarization transfer (DEPT)

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

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

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

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

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

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

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