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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
Names and Synonyms:
Gestrinone
18,19-Dinorpregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17α)-
18,19-Dinor-17α-pregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-
(17α)-13-Ethyl-17-hydroxy-18,19-dinorpregna-4,9,11-trien-20-yn-3-one
R 2323
13-Ethyl-17α-ethynyl-17β-hydroxygona-4,9,11-trien-3-one
Gestrinone
RU 2323
Dimetrose
A 46745
Tridomose
Nemestran
Dimetriose
Identifiers:
SMILES:
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
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
Key Properties
Melting Point
154 °C
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 | 308.42 g/mol | CAS Common Chemistry |
| 308.42100000000005 g/mol | RDKit | |
| 308.177630008 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 |
| Molar Refractivity | 90.44480000000004 | RDKit |
