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Molecule
Norethisterone Enanthate
CAS: 3836-23-5 · C27H38O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3836-23-5
- Molecular Formula
- C27H38O3
- Molecular Mass
- 410.60 g/mol
Identifiers
CAS Registry Number
3836-23-5
SMILES
C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChI Key
APTGJECXMIKIET-WOSSHHRXSA-N
InChI
InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1
Names and Synonyms
- Norethisterone Enanthate Synonym
- 19-Norpregn-4-en-20-yn-3-one, 17-[(1-oxoheptyl)oxy]-, (17α)- Synonym
- 19-Nor-17α-pregn-4-en-20-yn-3-one, 17-hydroxy-, heptanoate Synonym
- Heptanoic acid, ester with 17-hydroxy-19-nor-17α-pregn-4-en-20-yn-3-one Synonym
- (17α)-17-[(1-Oxoheptyl)oxy]-19-norpregn-4-en-20-yn-3-one Synonym
- Norethindrone enanthate Synonym
- Norethisterone enanthate Synonym
- 17α-Ethynyl-19-nortestosterone enanthate Synonym
- 17α-Ethynyl-19-nortestosterone 17-heptanoate Synonym
- Noristerat Synonym
- SH 8.0393 Synonym
- Norigest Synonym
- ZK 5410 Synonym
- Norethisterone heptanoate Synonym
- NSC 22846 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.60 g/mol | CAS Common Chemistry |
| 410.59800000000024 g/mol | RDKit | |
| 410.598 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1(C#C)CCC2C3CCC4=CC(=O)CCC4C3CCC21C)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=APTGJECXMIKIET-WOSSHHRXSA-N | CAS Common Chemistry |
| Melting Point | 68-71 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Norethisterone enanthate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 6.013800000000007 | RDKit |
| 6.0138 | RDKit | |
| Molar Refractivity | 118.50800000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 410.28209507599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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40
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 = 410.60 g/mol. Edit any field — others recompute live.
