(1R,3aR,11bS)-11b-methyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phenanthren-1-yl (S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

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/C28H25F3O3/c1-26-22-15-9-8-14-20(22)19-12-6-7-13-21(19)23(26)16-17-24(26)34-25(32)27(33-2,28(29,30)31)18-10-4-3-5-11-18/h3-15,23-24H,16-17H2,1-2H3/t23-,24-,26-,27+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: CO[C@@](C(F)(F)F)(c1ccccc1)C(=O)O[C@@H]1CC[C@H]2[C@@]1(C)c1ccccc1-c1c2cccc1, 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-57756

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)

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

本数据集围绕一个与分子（molecule[CHEBI_25367]）相关联的物理化学实体（physical chemical entity[CHEBI_24431]）展开。
该分子（CHEBI_25367）可通过以下结构描述符（structural descriptors[cheminf_000085]）进行表征：
1. InChI描述符（InChI descriptor[cheminf_000113]）：InChI=1S/C28H25F3O3/c1-26-22-15-9-8-14-20(22)19-12-6-7-13-21(19)23(26)16-17-24(26)34-25(32)27(33-2,28(29,30)31)18-10-4-3-5-11-18/h3-15,23-24H,16-17H2,1-2H3/t23-,24-,26-,27+/m1/s1
2. 标准SMILES描述符（canonical SMILES descriptor[cheminf_000007]）：CO[C@@](C(F)(F)F)(c1ccccc1)C(=O)O[C@@H]1CC[C@H]2[C@@]1(C)c1ccccc1-c1c2cccc1
3. IUPAC命名（IUPAC name[cheminf_000107]）：无

该物理化学实体（CHEBI_24431）含有溶剂组分（component solvent[CHEBI_46787]），其表征信息通过标准SMILES描述符（canonical SMILES descriptor[cheminf_000007]）给出：

该物理化学实体（CHEBI_24431）在科研数据仓储chemotion（网址：www.chemotion-repository.net，DOI：10.25504/FAIRsharing.iagXcR）中登记的样本编号为：CRS-57756

该物理化学实体（CHEBI_24431）可通过以下物理描述符（[CHEMINF_000025]）表征：
- 熔点描述符（Melting point descriptor[CHEMINF_000256]）：无数据
- 沸点描述符（Boiling point descriptor[CHEMINF_000257]）：无数据
- 折射率描述符（Refractive index descriptor[CHEMINF_000253]）：无数据

该物理化学实体（CHEBI_24431）还可通过以下检测实验（assays[OBI:0000070][CHMO:0001133]）进行表征：
CHMO:0000593 | 1H核磁共振波谱法（1H nuclear magnetic resonance spectroscopy，简称1H NMR）

该物理化学实体（CHEBI_24431）已被存入卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology，缩写KIT）的分子档案库，对应样本编号为：

所用本体规范：
1. CHEBI：生物兴趣化学实体（Chemical Entities of Biological Interest）
2. CHEMINF：化学信息本体（chemical information ontology，即针对化学实体的信息类本体）
3. CHMO：化学方法本体（Chemical Methods Ontology）
4. OBI：生物调查本体（Ontology for Biomedical Investigations）