| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 03:24:43 UTC |
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| Update Date | 2016-11-09 01:15:21 UTC |
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| Accession Number | CHEM016255 |
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| Identification |
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| Common Name | Chlormadinone acetate |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - STOFF IDENT Compounds
- 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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| Lutoral | Kegg | | (1S,2R,10R,11S,14R,15S)-14-Acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-6,8-dien-14-yl acetic acid | Generator | | Chlormadinone acetic acid | Generator | | Acetate, chlormadinone | MeSH | | Chlormadinone | MeSH | | neo-Eunomin | MeSH | | Acetate, chlormadinon | MeSH | | Chlormadinon acetate | MeSH | | neo Eunomin | MeSH | | Chlormadinone acetate, (9 beta,10 alpha)-isomer | MeSH | | NeoEunomin | MeSH |
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| Chemical Formula | C23H29ClO4 |
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| Average Molecular Mass | 404.930 g/mol |
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| Monoisotopic Mass | 404.175 g/mol |
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| CAS Registry Number | 302-22-7 |
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| IUPAC Name | (1S,2R,10R,11S,14R,15S)-14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl acetate |
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| Traditional Name | Cero |
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| SMILES | [H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(Cl)C2=CC(=O)CC[C@]12C |
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| InChI Identifier | InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 |
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| InChI Key | QMBJSIBWORFWQT-DFXBJWIESA-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
- Alpha-acyloxy ketone
- Cyclohexenone
- Cyclic ketone
- Carboxylic acid ester
- Ketone
- Chloroalkene
- Haloalkene
- Vinyl halide
- Vinyl chloride
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Organic oxide
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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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 | splash10-0bt9-0019500000-48c1b4d75cd5ebb13745 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03ds-0069100000-1994daa175499aac7a90 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0frf-3390000000-4e6ada8e57ef8f2405b2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0w29-2007900000-dced53ea938006268168 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ik9-2009100000-fb1cf277db0f8bcb8454 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aor-6019000000-7ee6cb107f301f68d38f | 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 | 9324 |
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| Kegg Compound ID | C12729 |
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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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