C72H60N2O12

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/C72H60N2O12/c1-35(2)47-11-9-12-48(36(3)4)67(47)73-69(79)51-31-55(83-43-23-15-39(75)16-24-43)61-63-57(85-45-27-19-41(77)20-28-45)33-53-60-54(72(82)74(71(53)81)68-49(37(5)6)13-10-14-50(68)38(7)8)34-58(86-46-29-21-42(78)22-30-46)64(66(60)63)62-56(84-44-25-17-40(76)18-26-44)32-52(70(73)80)59(51)65(61)62/h9-38,51,53,75-78H,1-8H3, and canonical SMILES descriptor[cheminf_000007]: Oc1ccc(cc1)OC1=CC2C(=O)N(c3c(cccc3C(C)C)C(C)C)C(=O)c3c2c2c1c1C(=CC4c5c1c(c2c(c3)Oc1ccc(cc1)O)c(Oc1ccc(cc1)O)cc5C(=O)N(C4=O)c1c(cccc1C(C)C)C(C)C)Oc1ccc(cc1)O, 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-58877

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

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

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