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Molecule
Dienogest
CAS: 65928-58-7 · C20H25NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65928-58-7
- Molecular Formula
- C20H25NO2
- Molecular Mass
- 311.43 g/mol
Identifiers
CAS Registry Number
65928-58-7
SMILES
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N
InChI Key
AZFLJNIPTRTECV-FUMNGEBKSA-N
InChI
InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1
Names and Synonyms
- Dienogest Synonym
- 19-Norpregna-4,9-diene-21-nitrile, 17-hydroxy-3-oxo-, (17α)- Synonym
- (17α)-17-Hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile Synonym
- STS 557 Synonym
- Dienogest Synonym
- Dienogestril Synonym
- 17α-Cyanomethyl-17β-hydroxyestra-4, 9-dien-3-one Synonym
- Dinagest Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.43 g/mol | CAS Common Chemistry |
| 311.425 g/mol | RDKit | |
| Canonical SMILES | N#CCC1(O)CCC2C3C(=C4C(=CC(=O)CC4)CC3)CCC21C | CAS Common Chemistry |
| InChI | InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AZFLJNIPTRTECV-FUMNGEBKSA-N | CAS Common Chemistry |
| Name | Dienogest | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.089999999999996 Ų | RDKit |
| 61.09 Ų | RDKit | |
| LogP | 3.8371800000000027 | RDKit |
| 3.8372 | RDKit | |
| Molar Refractivity | 87.31880000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 311.18852904000005 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 |
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200 ppm
180
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| 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.
External Resources
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MW = 311.43 g/mol. Edit any field — others recompute live.
