for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Estrone-d 2 -1 is the deuterium labeled Estrone. Estrone (E1) is a natural estrogenic hormone. Estrone is the main representative of the endogenous estrogens and is produced by several tissues, especially adipose tissue. Estrone is the result of the process of aromatization of androstenedione that occurs in fat cells.
In Vitro
Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
| Canonical Smiles | CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O |
|---|---|
| IUPAC Name | (8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one |
| InChIKey | DNXHEGUUPJUMQT-XIMAIENTSA-N |
| INCHI | 1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1/i7D2 |
| Isomeric SMILES | [2H]C1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2(C1=O)C)C=CC(=C4)O)[2H] |
| Molecular Weight | 272.38 |
| Reaxy-Rn | 1915075 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1915075&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Steroids and steroid derivatives |
| Subclass | Estrane steroids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Estrogens and derivatives |
| Alternative Parents | 3-hydroxysteroids 17-oxosteroids Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoids Ketones Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Estrogen-skeleton - 3-hydroxysteroid - Hydroxysteroid - 17-oxosteroid - Oxosteroid - Phenanthrene - Tetralin - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Ketone - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. |
| External Descriptors | Not available |
| Molecular Weight | 272.400 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 272.175 Da |
| Monoisotopic Mass | 272.175 Da |
| Topological Polar Surface Area | 37.300 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 418.000 |
| Isotope Atom Count | 2 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
