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Molecule
(11Β)-9-Fluoro-11,17-Dihydroxypregn-4-Ene-3,20-Dione
CAS: 337-03-1 · C21H29FO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 337-03-1
- Molecular Formula
- C21H29FO4
- Molecular Mass
- 364.46 g/mol
Identifiers
CAS Registry Number
337-03-1
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 Key
OFSXGKOMEGSTSE-BPSSIEEOSA-N
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
Names and Synonyms
- (11Β)-9-Fluoro-11,17-Dihydroxypregn-4-Ene-3,20-Dione Synonym
- Pregn-4-ene-3,20-dione, 9-fluoro-11,17-dihydroxy-, (11β)- Synonym
- Pregn-4-ene-3,20-dione, 9-fluoro-11β,17-dihydroxy- Synonym
- Progesterone, 9-fluoro-11β,17-dihydroxy- Synonym
- (11β)-9-Fluoro-11,17-dihydroxypregn-4-ene-3,20-dione Synonym
- Flugestone Synonym
- 9-Fluoro-11β,17-dihydroxypregn-4-ene-3,20-dione Synonym
- 9-Fluoro-11β,17-dihydroxyprogesterone Synonym
- Fluorogestone Synonym
- NSC 79327 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.46 g/mol | CAS Common Chemistry |
| 364.45700000000005 g/mol | RDKit | |
| 364.457 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 |
| 2.9013 | RDKit | |
| Molar Refractivity | 94.07960000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8095 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 364.20498762799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 364.46 g/mol. Edit any field — others recompute live.
