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Molecule
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
Identifiers
CAS Registry Number
51-98-9
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 Key
IMONTRJLAWHYGT-ZCPXKWAGSA-N
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
Names and Synonyms
- Norethisterone Acetate Common Name
- 19-Norpregn-4-en-20-yn-3-one, 17-(acetyloxy)-, (17α)- Synonym
- 19-Nor-17α-pregn-4-en-20-yn-3-one, 17-hydroxy-, acetate Synonym
- (17α)-17-(Acetyloxy)-19-norpregn-4-en-20-yn-3-one Synonym
- 17-Acetoxy-19-nor-17α-pregn-4-en-20-yn-3-one Synonym
- 17α-Ethinyl-19-nortestosterone acetate Synonym
- 17β-Hydroxy-19-nor-17α-pregn-4-en-20-yn-3-one acetate Synonym
- Norethindrone acetate Synonym
- Norethisteron acetate Synonym
- Norethisterone acetate Synonym
- Norethynyltestosterone acetate Synonym
- Norethysterone acetate Synonym
- Norlutate Synonym
- Norlutin acetate Synonym
- 17α-Ethynyl-19-nortestosterone acetate Synonym
- 17α-Ethinyl-19-nortestosterone 17β-acetate Synonym
- 17α-Ethinyl-4-estrene-17β-ol-acetate-3-one Synonym
- 17β-Acetoxy-19-nor-17α-pregn-4-en-20-yn-3-one Synonym
- 19-Norethynyltestosterone acetate Synonym
- Norethindrone 17-acetate Synonym
- 19-Norethisterone acetate Synonym
- 17β-Acetoxy-17α-ethinyl-4-estren-3-one Synonym
- Norlutin A Synonym
- Orlutate Synonym
- Primolut-Nor Synonym
- SH 420 Synonym
- Norethisterone 17-acetate Synonym
- Milli-Anovlar Synonym
- Progylut Synonym
- Gynophase Synonym
- Gynovlane Synonym
- Miniphase Synonym
- Aygestin Synonym
- Milligynon Synonym
- NSC 22844 Synonym
- Estalis Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.46 g/mol | CAS Common Chemistry |
| 340.46300000000014 g/mol | RDKit | |
| 340.463 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 |
| 43.37 Ų | RDKit | |
| LogP | 4.0633000000000035 | RDKit |
| 4.0633 | RDKit | |
| Molar Refractivity | 95.42300000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 340.20384475599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 340.46 g/mol. Edit any field — others recompute live.
