4-Hydroxyethynylestradiol
Basic information
- CAS
50394-90-6- Standard SMILES
C#CC1(O)CC[C@H]2[C@@H]3CCc4c(ccc(O)c4O)[C@H]3CC[C@@]21C- InChIKey
SYFHJXSYRPNSOI-DFJNYNKPSA-N- Molecular formula
- C20H24O3
- Average molar mass
- 312.4 g/mol
- Monoisotopic mass
- 312.17254462
Names & identifiers
- Preferred name
- 4-Hydroxyethynylestradiol
- IUPAC
- (8R,9S,13S,14S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-triol
- English name
- 4-hydroxyethynylestradiol
- Molecular formula
- C20H24O3
- Molecular weight
- 312.4
Names & synonyms
4-Hydroxyethynylestradiol19-Norpregna-1,3,5(10)-trien-20-yne-3,4,17-triol, (17alpha)-RefChem:9932019-norpregna-1,3,5(10)-trien-20-yne-3,4,17 alpha-triol4-Hydroxy Ethynyl Estradiol50394-90-6(8R,9S,13S,14S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-triolDTXSID4096465219-Norpregna-1,3,5(10)-trien-20-yne-3,4,17alpha-triolAKOS030242561FH2399919-Norpregna-1,3,5(10)-trien-20-yne-3,4,17-triol
Show more names
4-Hydroxy Ethinylestradiol17alpha-ethynyl-4-hydroxyestradiolEthinylestradiol 4-Hydroxy Impurity17a-Ethynylestra-1,3,5(10)-triene-3,4,17-triol19-Nor-17a-pregna-1,3,5(10)-trien-20-yne-3,4,17-triol(17α)-19-Norpregna-1,3,5(10)-trien-20-yne-3,4,17-triol19-Norpregna-1,3,5(10)-trien-20-yne-3,4,17-triol, (17α)-
(17a)-19-Norpregna-1,3,5(10)-trien-20-yne-3,4,17-triol(17xi)-19-Norpregna-1,3,5(10)-trien-20-yne-3,4,17-triol
Database identifiers
- CAS
50394-90-6- PubChem CID
- 66396
- DTXSID
DTXSID40964652
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 536
Physicochemical properties
- Melting point
- 155 °C · >155°C (dec.)
- Boiling point
- 478.778 · 478.778±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.294 · 1.294±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- Amber Vial, Refrigerator, Under inert atmosphere
- solubility
- Chloroform (Slightly, Heated), DMSO (Slightly), Ethyl Acetate (Slightly), Methane
- pka
- 10.031 · 10.031±0.60(predicted)
- form
- Solid
- color
- Light Beige
- Stability
- Hygroscopic, Light Sensitive
Chemistry & industry
Applications
UsesA metabolite of 17a-Ethynylestradiol
UsesA metabolite of 17α-Ethynylestradiol.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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