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Desogestrel
CAS: 54024-22-5 | C22H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54024-22-5
Molecular Formula:
C22H30O
Molecular Mass:
310.48 g/mol
Names and Synonyms:
Desogestrel
18,19-Dinorpregn-4-en-20-yn-17-ol, 13-ethyl-11-methylene-, (17α)-
(17α)-13-Ethyl-11-methylene-18,19-dinorpregn-4-en-20-yn-17-ol
17-Ethynyl-18-methyl-11-methyleneestr-4-en-17β-ol
Org 2969
13-Ethyl-11-methylene-18,19-dinor-17α-4-pregnen-20-yn-17-ol
Desogestrel
Cerazette
Dicromil
Cyclosa
Marvelon 150/320
(+)-Desogestrel
(+)-13β-Ethyl-17α-ethynyl-11-methylenegon-4-en-17β-ol
Identifiers:
SMILES:
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChI:
InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
Key Properties
Melting Point
109-110 °C
CAS Common Chemistry
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 | 310.48 g/mol | CAS Common Chemistry |
| 310.48100000000005 g/mol | RDKit | |
| 310.22966558 g/mol | RDKit | |
| Canonical SMILES | C#CC1(O)CCC2C3CCC4=CCCCC4C3C(=C)CC21CC | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RPLCPCMSCLEKRS-BPIQYHPVSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | Desogestrel | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.869700000000004 | RDKit |
| Molar Refractivity | 94.62580000000005 | RDKit |
