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Norethisterone Acetate
CAS: 51-98-9 | C22H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51-98-9
Molecular Formula:
C22H28O3
Molecular Mass:
340.46 g/mol
Names and Synonyms:
Norethisterone Acetate
19-Norpregn-4-en-20-yn-3-one, 17-(acetyloxy)-, (17α)-
19-Nor-17α-pregn-4-en-20-yn-3-one, 17-hydroxy-, acetate
(17α)-17-(Acetyloxy)-19-norpregn-4-en-20-yn-3-one
17-Acetoxy-19-nor-17α-pregn-4-en-20-yn-3-one
17α-Ethinyl-19-nortestosterone acetate
17β-Hydroxy-19-nor-17α-pregn-4-en-20-yn-3-one acetate
Norethindrone acetate
Norethisteron acetate
Norethisterone acetate
Norethynyltestosterone acetate
Norethysterone acetate
Norlutate
Norlutin acetate
17α-Ethynyl-19-nortestosterone acetate
17α-Ethinyl-19-nortestosterone 17β-acetate
17α-Ethinyl-4-estrene-17β-ol-acetate-3-one
17β-Acetoxy-19-nor-17α-pregn-4-en-20-yn-3-one
19-Norethynyltestosterone acetate
Norethindrone 17-acetate
19-Norethisterone acetate
17β-Acetoxy-17α-ethinyl-4-estren-3-one
Norlutin A
Orlutate
Primolut-Nor
SH 420
Norethisterone 17-acetate
Milli-Anovlar
Progylut
Gynophase
Gynovlane
Miniphase
Aygestin
Milligynon
NSC 22844
Estalis
Identifiers:
SMILES:
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChI:
InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
Key Properties
Melting Point
161.5 °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 | 340.46 g/mol | CAS Common Chemistry |
| 340.46300000000014 g/mol | RDKit | |
| 340.20384475599997 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1(C#C)CCC2C3CCC4=CC(=O)CCC4C3CCC21C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IMONTRJLAWHYGT-ZCPXKWAGSA-N | CAS Common Chemistry |
| Melting Point | 161.5 °C | CAS Common Chemistry |
| Name | Norethisterone acetate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 4.0633000000000035 | RDKit |
| Molar Refractivity | 95.42300000000006 | RDKit |
