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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
Names and Synonyms:
Norgestrel
18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, (17α)-(±)-
18,19-Dinor-17α-pregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, (±)-
(17α)-(±)-13-Ethyl-17-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one
Norgestrel
Wy 3707
(±)-17α-Ethynyl-13β-ethylgon-4-en-17β-ol-3-one
13-Ethyl-17α-ethynyl-17β-hydroxy-4-gonen-3-one
(±)-Norgestrel
dl-11β-Ethyl-17α-ethynyl-17β-hydroxygon-4-en-3-one
α-Norgestrel
SH 70850
FH 122A
(±)-13-Ethyl-17α-ethynyl-17-hydroxygon-4-en-3-one
dl-13-β-Ethyl-17-α-ethynyl-17-β-hydroxygon-4-en-3-one
(±)-17α-Ethynyl-13-ethyl-17-hydroxygon-4-en-3-one
Monovar
SH 850
Postinor
dl-Norgestrel
DL-Norgestrel
Neogest
Methylnorethindrone
Ovrette
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=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
Key Properties
Melting Point
205-207 °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 | 312.45 g/mol | CAS Common Chemistry |
| 312.4530000000001 g/mol | RDKit | |
| 312.208930136 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 |
| Molar Refractivity | 90.49280000000006 | RDKit |
