DOI: 10.14272/fvscolsvrkdpmp-uhfffaoysa-n.1
title: C103H86N4O10S4
title: InChI=1S/C103H86N4O10S4/c1-108-83-43-27-75(28-44-83)104(76-29-45-84(109-2)46-30-76)71-19-11-67(12-20-71)91-59-63-95(118-91)99-100(96-64-60-92(119-96)68-13-21-72(22-14-68)105(77-31-47-85(110-3)48-32-77)78-33-49-86(111-4)50-34-78)102(98-66-62-94(121-98)70-17-25-74(26-18-70)107(81-39-55-89(114-7)56-40-81)82-41-57-90(115-8)58-42-82)103(116-9,117-10)101(99)97-65-61-93(120-97)69-15-23-73(24-16-69)106(79-35-51-87(112-5)52-36-79)80-37-53-88(113-6)54-38-80/h11-66H,1-10H3

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/C103H86N4O10S4/c1-108-83-43-27-75(28-44-83)104(76-29-45-84(109-2)46-30-76)71-19-11-67(12-20-71)91-59-63-95(118-91)99-100(96-64-60-92(119-96)68-13-21-72(22-14-68)105(77-31-47-85(110-3)48-32-77)78-33-49-86(111-4)50-34-78)102(98-66-62-94(121-98)70-17-25-74(26-18-70)107(81-39-55-89(114-7)56-40-81)82-41-57-90(115-8)58-42-82)103(116-9,117-10)101(99)97-65-61-93(120-97)69-15-23-73(24-16-69)106(79-35-51-87(112-5)52-36-79)80-37-53-88(113-6)54-38-80/h11-66H,1-10H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1ccc(s1)C1=C(c2ccc(s2)c2ccc(cc2)N(c2ccc(cc2)OC)c2ccc(cc2)OC)C(C(=C1c1ccc(s1)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(s1)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC)(OC)OC, 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-58618

 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: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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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