| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 03:39:45 UTC |
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| Update Date | 2016-11-09 01:15:26 UTC |
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| Accession Number | CHEM016662 |
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| Identification |
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| Common Name | Dexamethasone valerate |
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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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| DV-17 | Kegg | | Voalla ointment | Kegg | | Dexamethasone 17-valeric acid | Generator | | Dexamethasone valerate | MeSH | | Dexamethasone 17-valerate | KEGG | | Dexamethasone valaric acid | Generator |
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| Chemical Formula | C27H37FO6 |
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| Average Molecular Mass | 476.585 g/mol |
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| Monoisotopic Mass | 476.257 g/mol |
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| CAS Registry Number | 33755-46-3 |
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| IUPAC Name | (1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl pentanoate |
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| Traditional Name | dexamethasone valerate |
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| SMILES | [H][C@@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@]([H])(O)C[C@]2(C)[C@@]1(OC(=O)CCCC)C(=O)CO |
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| InChI Identifier | InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19+,20+,21+,24+,25+,26+,27+/m1/s1 |
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| InChI Key | SNHRLVCMMWUAJD-OMPPIWKSSA-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 | - Progestogin-skeleton
- 21-hydroxysteroid
- Pregnane-skeleton
- Steroid ester
- 20-oxosteroid
- 3-oxo-delta-1,4-steroid
- 3-oxosteroid
- 11-hydroxysteroid
- 11-beta-hydroxysteroid
- Oxosteroid
- 9-halo-steroid
- Halo-steroid
- Delta-1,4-steroid
- Alpha-acyloxy ketone
- Alpha-hydroxy ketone
- Cyclic alcohol
- Carboxylic acid ester
- Cyclic ketone
- Secondary alcohol
- Fluorohydrin
- Halohydrin
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Primary alcohol
- Alcohol
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organofluoride
- Alkyl fluoride
- Organohalogen compound
- 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 | splash10-056r-3004900000-15dc1af5673f3bce070d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0553-8029300000-aeeb17e53322202c3f11 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0l0f-5296000000-3733e5e017c422be1f7d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1102900000-ef4239ef6b8235ff8f52 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pl3-3109600000-25ce0fbce6db5f29fd14 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053r-7109000000-6cc2dc63f23e7114227d | 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 | 63047 |
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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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