| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:39:00 UTC |
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| Update Date | 2016-11-09 01:16:06 UTC |
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| Accession Number | CHEM019945 |
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| Identification |
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| Common Name | Fluprednidene acetate |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| FLUPREDNIDENE acetic acid | Generator | | Decoderm | MeSH | | Fluprednylidene acetate | MeSH | | 2-[(1R,2S,14R,15S,17S)-1-Fluoro-14,17-dihydroxy-2,15-dimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetic acid | Generator |
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| Chemical Formula | C24H29FO6 |
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| Average Molecular Mass | 432.488 g/mol |
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| Monoisotopic Mass | 432.195 g/mol |
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| CAS Registry Number | 1255-35-2 |
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| IUPAC Name | 2-[(1R,2S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,15-dimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate |
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| Traditional Name | 2-[(1R,2S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,15-dimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate |
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| SMILES | [H]C12CC(=C)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)C2([H])CCC2=CC(=O)C=C[C@]12C |
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| InChI Identifier | InChI=1S/C24H29FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,17-19,28,30H,1,5-6,9,11-12H2,2-4H3/t17?,18?,19-,21-,22-,23-,24-/m0/s1 |
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| InChI Key | DEFOZIFYUBUHHU-CODDRGOBSA-N |
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| Chemical Taxonomy |
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| 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. |
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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 | Pregnane steroids |
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| Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
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| Alternative Parents | |
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| Substituents | - Progestogin-skeleton
- 20-oxosteroid
- 3-oxo-delta-1,4-steroid
- 3-oxosteroid
- 17-hydroxysteroid
- 11-hydroxysteroid
- 11-beta-hydroxysteroid
- Oxosteroid
- 9-halo-steroid
- Halo-steroid
- Hydroxysteroid
- Delta-1,4-steroid
- Alpha-acyloxy ketone
- Alpha-hydroxy ketone
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Cyclic ketone
- Secondary alcohol
- Fluorohydrin
- Halohydrin
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organofluoride
- Organohalogen compound
- Alkyl fluoride
- Alkyl halide
- 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 | splash10-00lr-1007900000-5733d903daceeebc2e55 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00e9-0129200000-4f832f0e617fe2916cec | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-074l-2292000000-c93fb772a35b30d40476 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a59-9004600000-1ab33e4c1b70eca36df0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9004100000-cad3fdf021d7a0408483 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9002000000-69cd47dc0c9f64e532bd | 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 | 60196346 |
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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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