Back to Search
Molecule
Norgestrel
CAS: 6533-00-2 · C21H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6533-00-2
- Molecular Formula
- C21H28O2
- Molecular Mass
- 312.45 g/mol
Identifiers
CAS Registry Number
6533-00-2
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 Key
WWYNJERNGUHSAO-PYYZKRFANA-N
InChI
InChI=1/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-/s2
Names and Synonyms
- Norgestrel Synonym
- 18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, (17α)-(±)- Synonym
- 18,19-Dinor-17α-pregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, (±)- Synonym
- (17α)-(±)-13-Ethyl-17-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one Synonym
- Norgestrel Synonym
- Wy 3707 Synonym
- (±)-17α-Ethynyl-13β-ethylgon-4-en-17β-ol-3-one Synonym
- 13-Ethyl-17α-ethynyl-17β-hydroxy-4-gonen-3-one Synonym
- (±)-Norgestrel Synonym
- dl-11β-Ethyl-17α-ethynyl-17β-hydroxygon-4-en-3-one Synonym
- α-Norgestrel Synonym
- SH 70850 Synonym
- FH 122A Synonym
- (±)-13-Ethyl-17α-ethynyl-17-hydroxygon-4-en-3-one Synonym
- dl-13-β-Ethyl-17-α-ethynyl-17-β-hydroxygon-4-en-3-one Synonym
- (±)-17α-Ethynyl-13-ethyl-17-hydroxygon-4-en-3-one Synonym
- Monovar Synonym
- SH 850 Synonym
- Postinor Synonym
- dl-Norgestrel Synonym
- DL-Norgestrel Synonym
- Neogest Synonym
- Methylnorethindrone Synonym
- Ovrette Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.45 g/mol | CAS Common Chemistry |
| 312.4530000000001 g/mol | RDKit | |
| 312.453 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(CC)C3CCC4(O)C#C)C2CC1 | CAS Common Chemistry |
| InChI | InChI=1/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-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=WWYNJERNGUHSAO-PYYZKRFANA-N | CAS Common Chemistry |
| Melting Point | 205-207 °C | CAS Common Chemistry |
| Name | Norgestrel | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 3.8826000000000036 | RDKit |
| 3.8826 | RDKit | |
| Molar Refractivity | 90.49280000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7619 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 312.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 312.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H28O2.
