| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-06-03 11:29:54 UTC |
|---|
| Update Date | 2016-11-09 01:23:01 UTC |
|---|
| Accession Number | CHEM043969 |
|---|
| Identification |
|---|
| Common Name | Desoxycortone 21-(3-phenylpropionate) |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2-oxoethyl 3-phenylpropanoic acid | Generator |
|
|---|
| Chemical Formula | C30H38O4 |
|---|
| Average Molecular Mass | 462.630 g/mol |
|---|
| Monoisotopic Mass | 462.277 g/mol |
|---|
| CAS Registry Number | 14007-50-2 |
|---|
| IUPAC Name | 2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl 3-phenylpropanoate |
|---|
| Traditional Name | 2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl 3-phenylpropanoate |
|---|
| SMILES | CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)COC(=O)CCC1=CC=CC=C1 |
|---|
| InChI Identifier | InChI=1S/C30H38O4/c1-29-16-14-22(31)18-21(29)9-10-23-24-11-12-26(30(24,2)17-15-25(23)29)27(32)19-34-28(33)13-8-20-6-4-3-5-7-20/h3-7,18,23-26H,8-17,19H2,1-2H3 |
|---|
| InChI Key | WPQKMAWYKDSBAX-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Steroids and steroid derivatives |
|---|
| Sub Class | Pregnane steroids |
|---|
| Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Progestogin-skeleton
- 20-oxosteroid
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- Oxosteroid
- Delta-4-steroid
- Cyclohexenone
- Alpha-acyloxy ketone
- Monocyclic benzene moiety
- Benzenoid
- Cyclic ketone
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Aromatic homopolycyclic compound
|
|---|
| Molecular Framework | Aromatic homopolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-1635900000-0a32bc872667b02387fd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01q9-2955300000-da87680dea3420436a24 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0536-3791000000-ef157b241984585769ef | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03ea-0901400000-cf88dcadf666e6ce1119 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-0912000000-5f2f009596457c709f3c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053s-2930000000-09987b88b8c8353b6da2 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 85671 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
