rac-(1S,3'R)-4',6'-dimethoxy-2''-(4-methoxyphenyl)-2'H-dispiro[isoindoline-1,1'-indene-3',1''-isoindoline]-3,3''-dione

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/C32H26N2O5/c1-37-20-14-12-19(13-15-20)34-30(36)23-9-5-7-11-25(23)32(34)18-31(24-10-6-4-8-22(24)29(35)33-31)26-16-21(38-2)17-27(39-3)28(26)32/h4-17H,18H2,1-3H3,(H,33,35)/t31-,32-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N1C(=O)c2c([C@]31C[C@@]1(c4c3c(OC)cc(c4)OC)NC(=O)c3c1cccc3)cccc2, 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-45758

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 230.0 (°C)
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:0000498 | high-resolution mass spectrometry (HRMS)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)

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

CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)

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

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

CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)

CHMO:0001007 | thin-layer chromatography (TLC)

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