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Isoflupredone Acetate
CAS: 338-98-7 | C23H29FO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
338-98-7
Molecular Formula:
C23H29FO6
Molecular Mass:
420.48 g/mol
Names and Synonyms:
Isoflupredone Acetate
Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-, (11β)-
Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17,21-trihydroxy-, 21-acetate
(11β)-21-(Acetyloxy)-9-fluoro-11,17-dihydroxypregna-1,4-diene-3,20-dione
Predef
9-Fluoroprednisolone 21-acetate
9-Fluoroprednisolone acetate
9α-Fluoroprednisolone acetate
9-Fluoro-11β,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate
9α-Fluoro-11β,17α,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate
9α-Fluoroprednisolone 21-acetate
21-Acetoxy-9-fluoro-11β,17-dihydroxypregna-1,4-diene-3,20-dione
Isoflupredone acetate
Predef R 2X
U 6013
NSC 12600
NSC 37977
Identifiers:
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:
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
Key Properties
Melting Point
244-246 °C (decomp)
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 | 420.48 g/mol | CAS Common Chemistry |
| 420.47700000000015 g/mol | RDKit | |
| 420.19481686800003 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 |
| LogP | 2.2205000000000004 | RDKit |
| Molar Refractivity | 104.94460000000004 | RDKit |
