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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
Names and Synonyms:
Gestonorone
19-Norpregn-4-ene-3,20-dione, 17-hydroxy-
17-Hydroxy-19-norpregn-4-ene-3,20-dione
Gestonorone
17α-Hydroxy-19-norpregn-4-ene-3,20-dione
TX 045
17α-Hydroxy-19-norprogesterone
Gestronol
17α-Hydroxy-19-norpregn-4-en-3,20-dione
19-Norpregn-4-en-3,20-dione-17α-ol
17α-17-Acetyl-17-hydroxyestr-4-en-3-one
17β-Acetyl-17α-hydroxyestr-4-en-3-one
Identifiers:
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:
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
Key Properties
Melting Point
204-206 °C @ Solvent: Acetone
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 | 316.44 g/mol | CAS Common Chemistry |
| 316.44100000000003 g/mol | RDKit | |
| 316.20384475599997 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 |
| Molar Refractivity | 87.72380000000005 | RDKit |
