| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:28:14 UTC |
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| Update Date | 2016-11-09 01:23:01 UTC |
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| Accession Number | CHEM043946 |
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| Identification |
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| Common Name | fluprednidene |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C22H27FO5 |
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| Average Molecular Mass | 390.451 g/mol |
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| Monoisotopic Mass | 390.184 g/mol |
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| CAS Registry Number | 2193-87-5 |
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| IUPAC Name | (1R,2S,10S,11S,14R,15S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-13-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one |
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| Traditional Name | (1R,2S,10S,11S,14R,15S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-13-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one |
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| SMILES | [H][C@@]12CC(=C)[C@](O)(C(=O)CO)[C@@]1(C)CC([H])(O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |
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| InChI Identifier | InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17?,19-,20-,21-,22-/m0/s1 |
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| InChI Key | YVHXHNGGPURVOS-HAFRAUPKSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Hydroxysteroids |
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| Direct Parent | 21-hydroxysteroids |
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| Alternative Parents | |
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| Substituents | - 21-hydroxysteroid
- Progestogin-skeleton
- Pregnane-skeleton
- 20-oxosteroid
- 17-hydroxysteroid
- 11-hydroxysteroid
- Oxosteroid
- Halo-steroid
- 9-halo-steroid
- 3-oxosteroid
- 3-oxo-delta-1,4-steroid
- Delta-1,4-steroid
- Tertiary alcohol
- Cyclic alcohol
- Alpha-hydroxy ketone
- Cyclic ketone
- Secondary alcohol
- Ketone
- Halohydrin
- Fluorohydrin
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organofluoride
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl fluoride
- Alcohol
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-006x-0009000000-3bc9c47eb8632e777bd5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0c00-0119000000-e4df5a80bd105ebc4b43 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gi9-0396000000-29ca2e3087896cd84929 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-26fc922f76d72fff16fb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0c09-1009000000-465d73a6e11a069d5dd1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-7029000000-2a5d64abb4ab1789c80c | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 92921 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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