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Levonorgestrel
CAS: 797-63-7 | C21H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
797-63-7
Molecular Formula:
C21H28O2
Molecular Weight:
312.4530000000001 g/mol
Names and Synonyms:
Levonorgestrel
Jaydess
Skyla
Plan B One-Step
Sino-implant (II)
Femilis Slim
Femilis
d-(17α)-17-Hydroxy-13-ethyl-18,19-dinorpregn-4-en-20-yn-3-one
Lng-IUS
Postinor 2
Microval
Dexnorgestrel
Norgeston
Microlut
Wy 5104
Norgestrelem
Mirena
Norlevo
Jadelle
Levonova
Norplant II
D-Norgestrel
(-)-Norgestrel
Microluton
18-Methylnorethindrone
Norplant 2
D-(-)-Norgestrel
Follistrel
Norplant
17α-Ethynyl-13-ethyl-19-nortestosterone
Levonorgestrel
17α-Ethynyl-13β-ethyl-3-oxo-4-estren-17β-ol
13-Ethyl-17-ethynyl-17β-hydroxy-4-gonen-3-one
17α-Ethynyl-18-homo-19-nortestosterone
13-Ethyl-17-hydroxy-18,19-dinor-17α-pregn-4-en-20-yn-3-one
13-Ethyl-17α-ethynyl-17-hydroxygon-4-en-3-one
17α-Ethynyl-18-methyl-19-nortestosterone
17α-Ethynyl-17-hydroxy-18-methylestr-4-en-3-one
18-Methyl-17α-ethynyl-19-nortestosterone
17β-Hydroxy-18-methyl-19-nor-17α-pregn-4-en-20-yn-3-one
19-Nortestosterone, 17-ethynyl-18-methyl-
13β-Ethyl-17α-ethynyl-17β-hydroxygon-4-en-3-one
13-Ethyl-17α-ethynylgon-4-en-17β-ol-3-one
(17α)-13-Ethyl-17-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one
18,19-Dinor-17α-pregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-
18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, (17α)-
Identifiers:
SMILES:
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChI:
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 312.45 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=C2CCC3C(CCC4(CC)C3CCC4(O)C#C)C2CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=WWYNJERNGUHSAO-XUDSTZEESA-N None | Legacy Database |
| cas-melting-point | 235-237 °C None | Legacy Database |
| cas-name | Levonorgestrel None | Legacy Database |
| LogP | 3.8826000000000036 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 312.4530000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 312.208930136 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 23 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 90.49280000000006 | RDKit |
