Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 10:41:52 UTC |
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Update Date | 2016-11-09 01:22:53 UTC |
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Accession Number | CHEM043204 |
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Identification |
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Common Name | 17-Acetoxy-6-chloro-1 alpha-chloromethyl-4,6-pregnadiene-3,20-dione |
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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 | Value | Source |
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14-Acetyl-8-chloro-3-(chloromethyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-6,8-dien-14-yl acetic acid | Generator | 14-Acetyl-8-chloro-3-(chloromethyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl acetic acid | Generator |
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Chemical Formula | C24H30Cl2O4 |
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Average Molecular Mass | 453.400 g/mol |
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Monoisotopic Mass | 452.152 g/mol |
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CAS Registry Number | 17183-98-1 |
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IUPAC Name | 14-acetyl-8-chloro-3-(chloromethyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate |
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Traditional Name | 14-acetyl-8-chloro-3-(chloromethyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate |
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SMILES | CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)CC(CCl)C4(C)C3CCC12C)C(C)=O |
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InChI Identifier | InChI=1S/C24H30Cl2O4/c1-13(27)24(30-14(2)28)8-6-18-17-11-21(26)20-10-16(29)9-15(12-25)23(20,4)19(17)5-7-22(18,24)3/h10-11,15,17-19H,5-9,12H2,1-4H3 |
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InChI Key | MFEGXCLQSLHLPH-UHFFFAOYSA-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
- Steroid ester
- 3-oxosteroid
- 6-halo-steroid
- Halo-steroid
- Oxosteroid
- Cyclohexenone
- Alpha-acyloxy ketone
- Cyclic ketone
- Carboxylic acid ester
- Ketone
- Vinyl chloride
- Haloalkene
- Chloroalkene
- Vinyl halide
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Organohalogen compound
- Organochloride
- Carbonyl group
- Alkyl halide
- Alkyl chloride
- 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 | splash10-0w29-0003900000-ae8a7897fd1f5b189855 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01rl-0009600000-3f698ee32794eafb9100 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-3089100000-18765586724cdefff956 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0zfr-2000900000-a17f776ac88831e75e9f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-3005900000-fcf755e420f4b47ae5ef | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9007100000-5dc55c9a04bc5f20f195 | 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 | 17861823 |
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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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