| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 03:29:35 UTC |
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| Update Date | 2016-11-09 01:15:23 UTC |
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| Accession Number | CHEM016378 |
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| Identification |
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| Common Name | Norethynodrel |
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| Class | Small Molecule |
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| Description | A synthetic progestational hormone with actions and uses similar to those of PROGESTERONE. It has been used in the treatment of functional uterine bleeding and endometriosis. As a contraceptive, it has usually been administered in combination with MESTRANOL. |
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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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| Noretynodrel | Kegg | | Norethynodrel, (8 alpha)-(+-)-isomer | MeSH |
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| Chemical Formula | C20H26O2 |
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| Average Molecular Mass | 298.426 g/mol |
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| Monoisotopic Mass | 298.193 g/mol |
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| CAS Registry Number | 68-23-5 |
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| IUPAC Name | (1S,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-2(7)-en-5-one |
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| Traditional Name | norethynodrel |
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| SMILES | [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])CC(=O)CC3 |
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| InChI Identifier | InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 |
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| InChI Key | ICTXHFFSOAJUMG-SLHNCBLASA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. |
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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 | Oxosteroids |
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| Direct Parent | Oxosteroids |
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| Alternative Parents | |
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| Substituents | - 3-oxosteroid
- Hydroxysteroid
- Oxosteroid
- 17-hydroxysteroid
- Cyclohexenone
- Ynone
- Cyclic alcohol
- Tertiary alcohol
- Ketone
- Cyclic ketone
- Acetylide
- Alcohol
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- 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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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-0006-4901000000-ccaeb7005f3f1f68e10a | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-0ar0-2920000000-a5153b3c1dec94ce1a96 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0090000000-c18248990b8c94407c18 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000w-0290000000-7927be1a1d3053c32059 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a71-1970000000-f9ae50814e56ee16236a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-4a56cbb189694cf8247e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0090000000-cb82026cbd555101977d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-2090000000-3eb9efe5217a93c7b786 | 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 | DB09371 |
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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 | Noretynodrel |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 6231 |
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| Kegg Compound ID | C14249 |
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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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