Back to Search
(11Β)-9-Fluoro-11,17-Dihydroxypregn-4-Ene-3,20-Dione
CAS: 337-03-1 | C21H29FO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
337-03-1
Molecular Formula:
C21H29FO4
Molecular Mass:
364.46 g/mol
Names and Synonyms:
(11Β)-9-Fluoro-11,17-Dihydroxypregn-4-Ene-3,20-Dione
Pregn-4-ene-3,20-dione, 9-fluoro-11,17-dihydroxy-, (11β)-
Pregn-4-ene-3,20-dione, 9-fluoro-11β,17-dihydroxy-
Progesterone, 9-fluoro-11β,17-dihydroxy-
(11β)-9-Fluoro-11,17-dihydroxypregn-4-ene-3,20-dione
Flugestone
9-Fluoro-11β,17-dihydroxypregn-4-ene-3,20-dione
9-Fluoro-11β,17-dihydroxyprogesterone
Fluorogestone
NSC 79327
Identifiers:
SMILES:
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChI:
InChI=1S/C21H29FO4/c1-12(23)20(26)9-7-15-16-5-4-13-10-14(24)6-8-18(13,2)21(16,22)17(25)11-19(15,20)3/h10,15-17,25-26H,4-9,11H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1
Key Properties
Melting Point
275-277 °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 | 364.46 g/mol | CAS Common Chemistry |
| 364.45700000000005 g/mol | RDKit | |
| 364.20498762799997 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C4CCC(O)(C(=O)C)C4(C)CC(O)C3(F)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H29FO4/c1-12(23)20(26)9-7-15-16-5-4-13-10-14(24)6-8-18(13,2)21(16,22)17(25)11-19(15,20)3/h10,15-17,25-26H,4-9,11H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OFSXGKOMEGSTSE-BPSSIEEOSA-N | CAS Common Chemistry |
| Melting Point | 275-277 °C | CAS Common Chemistry |
| Name | (11β)-9-Fluoro-11,17-dihydroxypregn-4-ene-3,20-dione | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.9013000000000018 | RDKit |
| Molar Refractivity | 94.07960000000004 | RDKit |
