[(1S,2S,4R,6R,8S,11R,12S,15S,16S)-2,16-dimethyl-15-phenylmethoxy-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate

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/C28H38O4/c1-18(29)31-28-15-20-9-10-21-22-11-12-24(30-17-19-7-5-4-6-8-19)26(22,2)14-13-23(21)27(20,3)16-25(28)32-28/h4-8,20-25H,9-17H2,1-3H3/t20-,21-,22-,23-,24-,25+,26-,27-,28-/m0/s1, and canonical SMILES descriptor[cheminf_000007]: CC(=O)O[C@@]12C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O1)C)CC[C@]1([C@H]4CC[C@@H]1OCc1ccccc1)C, and by the IUPAC name[cheminf_000107]: [(1S,2S,4R,6R,8S,11R,12S,15S,16S)-2,16-dimethyl-15-phenylmethoxy-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate.

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-8055

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:0000470 | mass spectrometry (MS)

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