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Molecule
Fluorogestone Acetate
CAS: 2529-45-5 · C23H31FO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2529-45-5
- Molecular Formula
- C23H31FO5
- Molecular Mass
- 406.49 g/mol
Identifiers
CAS Registry Number
2529-45-5
SMILES
CC(=O)O[C@]1(C(C)=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
JKQQZJHNUVDHKP-FQJIPJFPSA-N
InChI
InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1
Names and Synonyms
- Fluorogestone Acetate Common Name
- Pregn-4-ene-3,20-dione, 17-(acetyloxy)-9-fluoro-11-hydroxy-, (11β)- Synonym
- Pregn-4-ene-3,20-dione, 9-fluoro-11β,17-dihydroxy-, 17-acetate Synonym
- Progesterone, 9-fluoro-11β,17-dihydroxy-, 17-acetate Synonym
- (11β)-17-(Acetyloxy)-9-fluoro-11-hydroxypregn-4-ene-3,20-dione Synonym
- SC 9880 Synonym
- 17α-Acetoxy-9α-fluoro-11β-hydroxy-pregn-4-ene-3,20-dione Synonym
- Cronolone Synonym
- 9α-Fluoro-11β-hydroxy-17α-acetoxypregn-4-ene-3,20-dione Synonym
- Flurogestone acetate Synonym
- Fluorogestone acetate Synonym
- 17α-Acetoxy-9α-fluoro-11β-hydroxyprogesterone Synonym
- Gyncro-Mate Synonym
- FGA Synonym
- Chronogest Synonym
- Syncro-Mate Synonym
- Flugestone acetate Synonym
- Synchronate Synonym
- NSC 65411 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.49 g/mol | CAS Common Chemistry |
| 406.4940000000002 g/mol | RDKit | |
| 406.494 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1(C(=O)C)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JKQQZJHNUVDHKP-FQJIPJFPSA-N | CAS Common Chemistry |
| Melting Point | 267.5 °C | CAS Common Chemistry |
| Name | Fluorogestone acetate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.67 Ų | RDKit |
| LogP | 3.472100000000003 | RDKit |
| 3.4721 | RDKit | |
| Molar Refractivity | 103.62680000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7826 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 406.215552312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 406.49 g/mol. Edit any field — others recompute live.
