C63H50O2S12

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/C63H50O2S12/c1-31-11-19-43(66-31)39-27-51(74-59(39)47-23-15-35(5)70-47)55-56(52-28-40(44-20-12-32(2)67-44)60(75-52)48-24-16-36(6)71-48)58(54-30-42(46-22-14-34(4)69-46)62(77-54)50-26-18-38(8)73-50)63(64-9,65-10)57(55)53-29-41(45-21-13-33(3)68-45)61(76-53)49-25-17-37(7)72-49/h11-30H,1-10H3, and canonical SMILES descriptor[cheminf_000007]: COC1(OC)C(=C(C(=C1c1sc(c(c1)c1ccc(s1)C)c1ccc(s1)C)c1sc(c(c1)c1ccc(s1)C)c1ccc(s1)C)c1sc(c(c1)c1ccc(s1)C)c1ccc(s1)C)c1sc(c(c1)c1ccc(s1)C)c1ccc(s1)C, 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-59108

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

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

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

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: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