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Molecule
Isoflupredone Acetate
CAS: 338-98-7 · C23H29FO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 338-98-7
- Molecular Formula
- C23H29FO6
- Molecular Mass
- 420.48 g/mol
Identifiers
CAS Registry Number
338-98-7
SMILES
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChI Key
ZOCUOMKMBMEYQV-GSLJADNHSA-N
InChI
InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
Names and Synonyms
- Isoflupredone Acetate Synonym
- Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-, (11β)- Synonym
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17,21-trihydroxy-, 21-acetate Synonym
- (11β)-21-(Acetyloxy)-9-fluoro-11,17-dihydroxypregna-1,4-diene-3,20-dione Synonym
- Predef Synonym
- 9-Fluoroprednisolone 21-acetate Synonym
- 9-Fluoroprednisolone acetate Synonym
- 9α-Fluoroprednisolone acetate Synonym
- 9-Fluoro-11β,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate Synonym
- 9α-Fluoro-11β,17α,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate Synonym
- 9α-Fluoroprednisolone 21-acetate Synonym
- 21-Acetoxy-9-fluoro-11β,17-dihydroxypregna-1,4-diene-3,20-dione Synonym
- Isoflupredone acetate Synonym
- Predef R 2X Synonym
- U 6013 Synonym
- NSC 12600 Synonym
- NSC 37977 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.48 g/mol | CAS Common Chemistry |
| 420.47700000000015 g/mol | RDKit | |
| 420.477 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOCUOMKMBMEYQV-GSLJADNHSA-N | CAS Common Chemistry |
| Melting Point | 244-246 °C (decomp) | CAS Common Chemistry |
| Name | Isoflupredone acetate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.90000000000002 Ų | RDKit |
| 100.9 Ų | RDKit | |
| LogP | 2.2205000000000004 | RDKit |
| 2.2205 | RDKit | |
| Molar Refractivity | 104.94460000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6957 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 420.19481686800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 420.48 g/mol. Edit any field — others recompute live.
