Back to Search
Molecule
Gestrinone
CAS: 16320-04-0 · C21H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16320-04-0
- Molecular Formula
- C21H24O2
- Molecular Mass
- 308.42 g/mol
Identifiers
CAS Registry Number
16320-04-0
SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChI Key
BJJXHLWLUDYTGC-ANULTFPQSA-N
InChI
InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1
Names and Synonyms
- Gestrinone Synonym
- 18,19-Dinorpregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17α)- Synonym
- 18,19-Dinor-17α-pregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy- Synonym
- (17α)-13-Ethyl-17-hydroxy-18,19-dinorpregna-4,9,11-trien-20-yn-3-one Synonym
- R 2323 Synonym
- 13-Ethyl-17α-ethynyl-17β-hydroxygona-4,9,11-trien-3-one Synonym
- Gestrinone Synonym
- RU 2323 Synonym
- Dimetrose Synonym
- A 46745 Synonym
- Tridomose Synonym
- Nemestran Synonym
- Dimetriose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.42 g/mol | CAS Common Chemistry |
| 308.42100000000005 g/mol | RDKit | |
| 308.421 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=C3C=CC4(CC)C(CCC4(O)C#C)C3CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BJJXHLWLUDYTGC-ANULTFPQSA-N | CAS Common Chemistry |
| Melting Point | 154 °C | CAS Common Chemistry |
| Name | Gestrinone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.722800000000003 | RDKit |
| 3.7228 | RDKit | |
| Molar Refractivity | 90.44480000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 308.177630008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 308.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H24O2.
