DOI: 10.14272/jqlpoosduldaph-uhfffaoysa-n.1
title: C128H66S32
title: InChI=1S/C128H66S32/c1-19-67(129-49-1)97-103(73-25-7-55-135-73)119(153-113(97)83-31-13-61-141-83)89-41-37-79(147-89)109-111(81-39-43-91(149-81)121-105(75-27-9-57-137-75)99(69-21-3-51-131-69)115(155-121)85-33-15-63-143-85)127(159-125(109)95-47-45-93(151-95)123-107(77-29-11-59-139-77)101(71-23-5-53-133-71)117(157-123)87-35-17-65-145-87)128-112(82-40-44-92(150-82)122-106(76-28-10-58-138-76)100(70-22-4-52-132-70)116(156-122)86-34-16-64-144-86)110(80-38-42-90(148-80)120-104(74-26-8-56-136-74)98(68-20-2-50-130-68)114(154-120)84-32-14-62-142-84)126(160-128)96-48-46-94(152-96)124-108(78-30-12-60-140-78)102(72-24-6-54-134-72)118(158-124)88-36-18-66-146-88/h1-66H

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/C128H66S32/c1-19-67(129-49-1)97-103(73-25-7-55-135-73)119(153-113(97)83-31-13-61-141-83)89-41-37-79(147-89)109-111(81-39-43-91(149-81)121-105(75-27-9-57-137-75)99(69-21-3-51-131-69)115(155-121)85-33-15-63-143-85)127(159-125(109)95-47-45-93(151-95)123-107(77-29-11-59-139-77)101(71-23-5-53-133-71)117(157-123)87-35-17-65-145-87)128-112(82-40-44-92(150-82)122-106(76-28-10-58-138-76)100(70-22-4-52-132-70)116(156-122)86-34-16-64-144-86)110(80-38-42-90(148-80)120-104(74-26-8-56-136-74)98(68-20-2-50-130-68)114(154-120)84-32-14-62-142-84)126(160-128)96-48-46-94(152-96)124-108(78-30-12-60-140-78)102(72-24-6-54-134-72)118(158-124)88-36-18-66-146-88/h1-66H, and canonical SMILES descriptor[cheminf_000007]: c1csc(c1)c1c(c2cccs2)c(sc1c1cccs1)c1ccc(s1)c1c(sc(c1c1ccc(s1)c1sc(c(c1c1cccs1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1c1cccs1)c1cccs1)c1cccs1)c1sc(c(c1c1ccc(s1)c1sc(c(c1c1cccs1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1c1cccs1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1c1cccs1)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]:
 
 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-51662

 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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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