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Molecule
Gestonorone
CAS: 2137-18-0 · C20H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2137-18-0
- Molecular Formula
- C20H28O3
- Molecular Mass
- 316.44 g/mol
Identifiers
CAS Registry Number
2137-18-0
SMILES
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChI Key
GTFUITFQDGVJSK-XGXHKTLJSA-N
InChI
InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
Names and Synonyms
- Gestonorone Synonym
- 19-Norpregn-4-ene-3,20-dione, 17-hydroxy- Synonym
- 17-Hydroxy-19-norpregn-4-ene-3,20-dione Synonym
- Gestonorone Synonym
- 17α-Hydroxy-19-norpregn-4-ene-3,20-dione Synonym
- TX 045 Synonym
- 17α-Hydroxy-19-norprogesterone Synonym
- Gestronol Synonym
- 17α-Hydroxy-19-norpregn-4-en-3,20-dione Synonym
- 19-Norpregn-4-en-3,20-dione-17α-ol Synonym
- 17α-17-Acetyl-17-hydroxyestr-4-en-3-one Synonym
- 17β-Acetyl-17α-hydroxyestr-4-en-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.44 g/mol | CAS Common Chemistry |
| 316.44100000000003 g/mol | RDKit | |
| 316.441 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)C)C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GTFUITFQDGVJSK-XGXHKTLJSA-N | CAS Common Chemistry |
| Melting Point | 204-206 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Gestonorone | 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 | 54.37 Ų | RDKit |
| LogP | 3.4483000000000024 | RDKit |
| 3.4483 | RDKit | |
| Molar Refractivity | 87.72380000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 316.20384475599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 316.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H28O3.
