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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)
Ethinylestradiol
19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17α)-
19-Nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17-diol
(17α)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol
Amenoron
Chee-O-Genf
Diogyn E
Dyloform
Esteed
Estigyn
Estinyl
Eston-E
Estorals
Estradiol, 17-ethynyl-
neo-Estrone
Ethidol
Ethinoral
17α-Ethinyl-3,17-dihydroxy-Δ1,3,5-estratriene
Ethinylestradiol
17-Ethinyl-3,17-estradiol
17α-Ethinylestradiol
17α-Ethinylestra-1,3,5(10)-triene-3,17β-diol
Ethinyloestradiol
17-Ethynyl-3,17-dihydroxy-1,3,5-oestratriene
Ethynylestradiol
17-Ethynylestradiol
17-Ethynylestra-1,3,5(10)-triene-3,17β-diol
17α-Ethynylestra-1,3,5(10)-triene-3,17β-diol
Eticyclin
Eticyclol
Etinestrol
Etinestryl
Etinoestryl
Ginestrene
Inestra
Linoral
Lynoral
Menolyn
Novestrol
Oradiol
Orestralyn
Palonyl
Perovex
Primogyn
Progynon C
Primogyn C
Primogyn M
17-Ethinylestradiol
17α-Ethinyl-17β-estradiol
17α-Ethinyl-1,3,5(10)-estratriene-3,17-diol
17α-Ethynylestradiol
17-Nor-17α-pregna-1,3,5-(10)-trien-20-yne-3,17-diol
Chee-O-Gen
Estoral
Etistradiol
Spanestrin
Follicoral
Microfollin
19-Nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17β-diol
Ethynyloestradiol
Prosexol
NSC 10973
Gynofen
17α-Ethynylestra-3,17β-diol
Acetylene estradiol
Novinet
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.6126000000000023 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 86.50660000000005 | RDKit |
