Back to Search
17α-Ethinyl estradiol (EE2)
CAS: 57-63-6 | C20H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-63-6
Molecular Formula:
C20H24O2
Molecular Weight:
296.4100000000001 g/mol
Names and Synonyms:
17α-Ethinyl estradiol (EE2)
Synonym
Ethinylestradiol
Synonym
19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17α)-
Synonym
19-Nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17-diol
Synonym
(17α)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol
Synonym
Amenoron
Synonym
Chee-O-Genf
Synonym
Diogyn E
Synonym
Dyloform
Synonym
Esteed
Synonym
Estigyn
Synonym
Estinyl
Synonym
Eston-E
Synonym
Estorals
Synonym
Estradiol, 17-ethynyl-
Synonym
neo-Estrone
Synonym
Ethidol
Synonym
Ethinoral
Synonym
17α-Ethinyl-3,17-dihydroxy-Δ1,3,5-estratriene
Synonym
Ethinylestradiol
Synonym
17-Ethinyl-3,17-estradiol
Synonym
17α-Ethinylestradiol
Synonym
17α-Ethinylestra-1,3,5(10)-triene-3,17β-diol
Synonym
Ethinyloestradiol
Synonym
17-Ethynyl-3,17-dihydroxy-1,3,5-oestratriene
Synonym
Ethynylestradiol
Synonym
17-Ethynylestradiol
Synonym
17-Ethynylestra-1,3,5(10)-triene-3,17β-diol
Synonym
17α-Ethynylestra-1,3,5(10)-triene-3,17β-diol
Synonym
Eticyclin
Synonym
Eticyclol
Synonym
Etinestrol
Synonym
Etinestryl
Synonym
Etinoestryl
Synonym
Ginestrene
Synonym
Inestra
Synonym
Linoral
Synonym
Lynoral
Synonym
Menolyn
Synonym
Novestrol
Synonym
Oradiol
Synonym
Orestralyn
Synonym
Palonyl
Synonym
Perovex
Synonym
Primogyn
Synonym
Progynon C
Synonym
Primogyn C
Synonym
Primogyn M
Synonym
17-Ethinylestradiol
Synonym
17α-Ethinyl-17β-estradiol
Synonym
17α-Ethinyl-1,3,5(10)-estratriene-3,17-diol
Synonym
17α-Ethynylestradiol
Synonym
17-Nor-17α-pregna-1,3,5-(10)-trien-20-yne-3,17-diol
Synonym
Chee-O-Gen
Synonym
Estoral
Synonym
Etistradiol
Synonym
Spanestrin
Synonym
Follicoral
Synonym
Microfollin
Synonym
19-Nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17β-diol
Synonym
Ethynyloestradiol
Synonym
Prosexol
Synonym
NSC 10973
Synonym
Gynofen
Synonym
17α-Ethynylestra-3,17β-diol
Synonym
Acetylene estradiol
Synonym
Novinet
Synonym
Identifiers:
SMILES:
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChI:
InChI=1S/C20H24O2/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/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 296.41 g/mol | Legacy Database |
| cas-canonical-smile | C#CC1(O)CCC2C3CCC4=CC(O)=CC=C4C3CCC21C None | Legacy Database |
| cas-inchi | InChI=1S/C20H24O2/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/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=BFPYWIDHMRZLRN-SLHNCBLASA-N None | Legacy Database |
| cas-melting-point | 141-146 °C None | Legacy Database |
| cas-name | Ethinylestradiol None | Legacy Database |
| LogP | 3.6126000000000023 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 296.4100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 296.177630008 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 22 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 86.50660000000005 | RDKit |