(3aR,11bS)-11-methoxy-11b-methyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phenanthren-1-one

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/C19H18O2/c1-19-15(10-11-17(19)20)13-7-4-3-6-12(13)14-8-5-9-16(21-2)18(14)19/h3-9,15H,10-11H2,1-2H3/t15-,19-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cccc2-c3ccccc3[C@@H]3[C@](c12)(C)C(=O)CC3, 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-57725

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 130.0 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

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

CHMO:0000498 | high-resolution mass spectrometry (HRMS)

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

CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)

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