DOI: 10.14272/xonbhtjvtafjby-uhfffaoysa-m.1
title: C91H50F3NO3S22
title: InChI=1S/C90H50NS21.CHF3O3S/c1-91-32-30-49(31-33-91)77-42-54(61-18-21-66(100-61)82-47-55(62-19-22-64(101-62)78-43-50(57-10-2-34-92-57)84(107-78)70-14-6-38-96-70)89(111-82)75-28-25-67(104-75)80-45-52(59-12-4-36-94-59)86(109-80)72-16-8-40-98-72)88(106-77)74-27-24-69(103-74)83-48-56(63-20-23-65(102-63)79-44-51(58-11-3-35-93-58)85(108-79)71-15-7-39-97-71)90(112-83)76-29-26-68(105-76)81-46-53(60-13-5-37-95-60)87(110-81)73-17-9-41-99-73;2-1(3,4)8(5,6)7/h2-48H,1H3;(H,5,6,7)/q+1;/p-1

description: 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/C90H50NS21.CHF3O3S/c1-91-32-30-49(31-33-91)77-42-54(61-18-21-66(100-61)82-47-55(62-19-22-64(101-62)78-43-50(57-10-2-34-92-57)84(107-78)70-14-6-38-96-70)89(111-82)75-28-25-67(104-75)80-45-52(59-12-4-36-94-59)86(109-80)72-16-8-40-98-72)88(106-77)74-27-24-69(103-74)83-48-56(63-20-23-65(102-63)79-44-51(58-11-3-35-93-58)85(108-79)71-15-7-39-97-71)90(112-83)76-29-26-68(105-76)81-46-53(60-13-5-37-95-60)87(110-81)73-17-9-41-99-73;2-1(3,4)8(5,6)7/h2-48H,1H3;(H,5,6,7)/q+1;/p-1, and canonical SMILES descriptor[cheminf_000007]: FC(S(=O)(=O)[O-])(F)F.C[n+]1ccc(cc1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(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-58977

 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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 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