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Etonogestrel
CAS: 54048-10-1 | C22H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54048-10-1
Molecular Formula:
C22H28O2
Molecular Mass:
324.46 g/mol
Names and Synonyms:
Etonogestrel
18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-11-methylene-, (17α)-
(17α)-13-Ethyl-17-hydroxy-11-methylene-18,19-dinorpregn-4-en-20-yn-3-one
17-Ethynyl-17β-hydroxy-18-methyl-11-methyleneestr-4-en-3-one
Org 3236
3-Keto-Org 2969
3-keto-Desogestrel
3-Ketodesogestrel
Etonogestrel
Implanon
3-Oxodesogestrel
Nexplanon
Identifiers:
SMILES:
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChI:
InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.46 g/mol | CAS Common Chemistry |
| 324.4640000000001 g/mol | RDKit | |
| 324.208930136 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(C(=C)CC4(CC)C3CCC4(O)C#C)C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GCKFUYQCUCGESZ-BPIQYHPVSA-N | CAS Common Chemistry |
| Name | Etonogestrel | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.048700000000004 | RDKit |
| Molar Refractivity | 95.01580000000004 | RDKit |
