| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:36:45 UTC |
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| Update Date | 2016-11-09 01:16:05 UTC |
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| Accession Number | CHEM019899 |
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| Identification |
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| Common Name | Noristerat |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| Norethisterone enanthate | Kegg | | 17alpha-Ethynyl-17beta-heptanoyloxy-4-estren-3-one | Kegg | | Noristerat | Kegg | | Norethisterone enanthic acid | Generator | | 17a-Ethynyl-17b-heptanoyloxy-4-estren-3-one | Generator | | 17Α-ethynyl-17β-heptanoyloxy-4-estren-3-one | Generator | | (1S,2R,10R,11S,14R,15S)-14-Ethynyl-15-methyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl heptanoic acid | Generator | | [(8R,9S,10R,13S,14S,17R)-17-Ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoic acid | Generator | | Norethindrone enanthate | MeSH | | 19-Norethindrone enanthate | MeSH | | Norethisterone oenanthate | MeSH |
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| Chemical Formula | C27H38O3 |
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| Average Molecular Mass | 410.598 g/mol |
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| Monoisotopic Mass | 410.282 g/mol |
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| CAS Registry Number | 3836-23-5 |
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| IUPAC Name | (1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl heptanoate |
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| Traditional Name | sovel |
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| SMILES | [H][C@@]12CC[C@@](OC(=O)CCCCCC)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] |
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| InChI Identifier | InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1 |
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| InChI Key | APTGJECXMIKIET-WOSSHHRXSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. |
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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 | Steroid esters |
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| Direct Parent | Steroid esters |
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| Alternative Parents | |
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| Substituents | - Steroid ester
- Estrogen-skeleton
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- Estrane-skeleton
- Oxosteroid
- Delta-4-steroid
- Cyclohexenone
- Ynone
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Acetylide
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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 | splash10-03di-2584900000-4d87fe8308453b6d1911 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03ea-5492000000-326e70593e91925cd047 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004u-3190000000-8a41feae6b34ec0fe355 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0250900000-8c3a65cae5b7ca319f91 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-1391200000-a823f1cca860302041a4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0007-2090000000-74b4c07177ffbc51d121 | 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 | 229295 |
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| Kegg Compound ID | C14486 |
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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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