Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 12:55:37 UTC |
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Update Date | 2016-11-09 01:23:18 UTC |
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Accession Number | CHEM045196 |
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Identification |
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Common Name | halometasone |
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Class | Small Molecule |
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Description | Not Available |
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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 | C22H27ClF2O5 |
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Average Molecular Mass | 444.900 g/mol |
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Monoisotopic Mass | 444.152 g/mol |
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CAS Registry Number | 50629-82-8 |
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IUPAC Name | (1R,2S,8S,10S,13R,14R,15S,17S)-4-chloro-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one |
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Traditional Name | (1R,2S,8S,10S,13R,14R,15S,17S)-4-chloro-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one |
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SMILES | [H][C@@]1(C)CC2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@]([H])(O)C[C@]2(C)[C@@]1(O)C(=O)CO |
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InChI Identifier | InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11?,12+,15+,17+,19+,20+,21+,22+/m1/s1 |
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InChI Key | GGXMRPUKBWXVHE-GLJAMHGDSA-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
- 20-oxosteroid
- Pregnane-skeleton
- 3-oxo-delta-1,4-steroid
- 3-oxosteroid
- Oxosteroid
- Halo-steroid
- 17-hydroxysteroid
- 11-hydroxysteroid
- 11-beta-hydroxysteroid
- 9-halo-steroid
- 2-halo-steroid
- 6-halo-steroid
- Delta-1,4-steroid
- Tertiary alcohol
- Cyclic alcohol
- Alpha-hydroxy ketone
- Alpha-chloroketone
- Alpha-haloketone
- Fluorohydrin
- Cyclic ketone
- Secondary alcohol
- Halohydrin
- Ketone
- Chloroalkene
- Haloalkene
- Vinyl halide
- Vinyl chloride
- Organohalogen compound
- Organic oxide
- Organic oxygen compound
- Organochloride
- Organofluoride
- Carbonyl group
- Hydrocarbon derivative
- Alkyl halide
- Organooxygen compound
- Alkyl fluoride
- Alcohol
- Primary 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 | splash10-002b-0002900000-6cab3909eb0f191ea42c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ar0-0117900000-726ef3f5c74ba6101a0e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0hk9-0019100000-0a78a066848f65d26e95 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0001900000-3d95fbdaa3a10c4c8f8c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05s3-3009700000-ee7eb69e9cd721e54837 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-7209100000-0af0f66a116c3715210c | 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 | 39745 |
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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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