Statements (22)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
synthetic estrogen
|
| gptkbp:CASNumber |
2624-86-2
|
| gptkbp:category |
estrogen
synthetic steroid estrane |
| gptkbp:chemicalFormula |
C20H20O2
|
| gptkbp:contains_functional_group |
phenol
secondary alcohol ethynyl group |
| gptkbp:has_stereochemistry |
3β-hydroxy
|
| gptkbp:hasSMILES |
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)C#C
|
| https://www.w3.org/2000/01/rdf-schema#label |
3β-Ethynylestradiol
|
| gptkbp:isomerOf |
ethinylestradiol
|
| gptkbp:IUPACName |
(8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
|
| gptkbp:molecularWeight |
292.37 g/mol
|
| gptkbp:PubChem_CID |
gptkb:CHEMBL2104347
667483 CHEBI:34313 |
| gptkbp:relatedTo |
gptkb:17α-ethynylestradiol
|
| gptkbp:UNII |
6Q1K1V0A6F
|
| gptkbp:bfsParent |
gptkb:3EE
|
| gptkbp:bfsLayer |
8
|