[(2S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-17-phenylmethoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-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)32-25-16-28(3)20(15-24(25)30)9-10-21-22-11-12-26(27(22,2)14-13-23(21)28)31-17-19-7-5-4-6-8-19/h4-8,20-23,25-26H,9-17H2,1-3H3/t20-,21-,22-,23-,25-,26-,27-,28-/m0/s1, and canonical SMILES descriptor[cheminf_000007]: CC(=O)O[C@H]1C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OCc1ccccc1)C, and by the IUPAC name[cheminf_000107]: [(2S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-17-phenylmethoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-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-7997

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

本实体为与分子（molecule[CHEBI_25367]）相关联的物理化学实体（physical chemical entity[CHEBI_24431]）。
该分子（molecule[CHEBI_25367]）可通过以下结构描述符（structural descriptors[cheminf_000085]）进行表征：
InChI描述符（InChI descriptor[cheminf_000113]）：InChI=1S/C28H38O4/c1-18(29)32-25-16-28(3)20(15-24(25)30)9-10-21-22-11-12-26(27(22,2)14-13-23(21)28)31-17-19-7-5-4-6-8-19/h4-8,20-23,25-26H,9-17H2,1-3H3/t20-,21-,22-,23-,25-,26-,27-,28-/m0/s1，标准化SMILES描述符（canonical SMILES descriptor[cheminf_000007]）：CC(=O)O[C@H]1C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OCc1ccccc1)C，以及IUPAC命名（IUPAC name[cheminf_000107]）：[(2S,5S,8R,9S,10S,13S,14S,17S)-10,13-二甲基-3-氧代-17-苯甲氧基-1,2,4,5,6,7,8,9,11,12,14,15,16,17-十四氢环戊并[a]菲-2-基]乙酸酯。
该物理化学实体（physical chemical entity[CHEBI_24431]）包含组分溶剂（component solvent[CHEBI_46787]），该溶剂可通过标准化SMILES描述符（canonical SMILES descriptor[cheminf_000007]）表征：
该物理化学实体（physical chemical entity[CHEBI_24431]）在研究数据仓储chemotion（网址：www.chemotion-repository.net，DOI：10.25504/FAIRsharing.iagXcR）中登记的样本编号为：CRS-7997。
该物理化学实体（physical chemical entity[CHEBI_24431]）可通过以下物理描述符（physical descriptors [CHEMINF_000025]）表征：
熔点描述符（Melting point descriptor[CHEMINF_000256]）：
沸点描述符（Boiling point descriptor[CHEMINF_000257]）：
折射率描述符（Refractive index descriptor[CHEMINF_000253]）：
该物理化学实体（physical chemical entity[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，1H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C nuclear magnetic resonance spectroscopy，13C NMR）
CHMO:0000470 | 质谱法（mass spectrometry，MS）
该物理化学实体（physical chemical entity[CHEBI_24431]）已被存入卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology，KIT）的分子档案库，对应的样本编号为：
所用本体包括：
CHEBI：生物感兴趣化学实体（Chemical Entities of Biological Interest）本体
CHEMINF：化学信息本体（chemical information ontology，即针对化学实体的信息实体本体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物调查本体（Ontology for Biomedical Investigations）