(3aR,11bS)-9,11-Dichloro-11b-methyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phen-anthren-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/C18H14Cl2O/c1-18-14(6-7-16(18)21)12-5-3-2-4-11(12)13-8-10(19)9-15(20)17(13)18/h2-5,8-9,14H,6-7H2,1H3/t14-,18-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: Clc1cc(Cl)c2c(-c3ccccc3[C@@H]3[C@]2(C)C(=O)CC3)c1, 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-57615

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

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

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

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

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

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

本条目为关联某分子（molecule，CHEBI_25367）的物理化学实体（physical chemical entity，CHEBI_24431）。
该分子（CHEBI_25367）可通过以下结构描述符（cheminf_000085）进行表征：
InChI描述符（cheminf_000113）：InChI=1S/C18H14Cl2O/c1-18-14(6-7-16(18)21)12-5-3-2-4-11(12)13-8-10(19)9-15(20)17(13)18/h2-5,8-9,14H,6-7H2,1H3/t14-,18-/m1/s1；标准SMILES描述符（cheminf_000007）：Clc1cc(Cl)c2c(-c3ccccc3[C@@H]3[C@]2(C)C(=O)CC3)c1；IUPAC命名（cheminf_000107）：无内容。

该物理化学实体（CHEBI_24431）包含一种溶剂组分（solvent，CHEBI_46787），其可通过标准SMILES描述符（cheminf_000007）表征：

该物理化学实体（CHEBI_24431）在科研数据仓储chemotion（网址：www.chemotion-repository.net，DOI：https://doi.org/10.25504/FAIRsharing.iagXcR）中登记的样本编号为：CRS-57615。

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（CHEMINF_000256）：无数据；
沸点描述符（CHEMINF_000257）：无数据；
折光率描述符（CHEMINF_000253）：无数据。

该物理化学实体（CHEBI_24431）还可通过以下检测方法（OBI:0000070、CHMO:0001133）进行表征：
CHMO:0000763 | 衰减全反射傅里叶变换红外光谱（attenuated total reflectance Fourier transform infrared spectroscopy，ATR-FTIR）
CHMO:0002136 | 手性固定相高效液相色谱法（chiral stationary phase high-performance liquid chromatography，CSP HPLC）
CHMO:0000593 | 氢核磁共振波谱（1H nuclear magnetic resonance spectroscopy，1H NMR）
CHMO:0000595 | 碳核磁共振波谱（13C nuclear magnetic resonance spectroscopy，13C NMR）
CHMO:0000498 | 高分辨质谱法（high-resolution mass spectrometry，HRMS）

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，KIT）分子档案库，其对应样本编号为：无内容。

所用本体如下：
CHEBI：生物感兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（chemical information ontology，用于描述化学实体的信息实体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物医学调查本体（Ontology for Biomedical Investigations）