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Prednisone Acetate
CAS: 125-10-0 | C23H28O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
125-10-0
Molecular Formula:
C23H28O6
Molecular Mass:
400.47 g/mol
Names and Synonyms:
Prednisone Acetate
Pregna-1,4-diene-3,11,20-trione, 21-(acetyloxy)-17-hydroxy-
Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-, 21-acetate
21-(Acetyloxy)-17-hydroxypregna-1,4-diene-3,11,20-trione
21-Acetoxy-17α-hydroxypregna-1,4-diene-3,11,20-trione
Δ1-Cortisone 21-acetate
Delcortin
Delta-Corlin
Deltalone
Ferrosan
Nisone
Prednisone acetate
Prednisone 21-acetate
Cortancyl
Δ1-Dehydrocortisone acetate
NSC 10965
Identifiers:
SMILES:
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChI:
InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
Key Properties
Melting Point
226 °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 | 400.47 g/mol | CAS Common Chemistry |
| 400.4710000000002 g/mol | RDKit | |
| 400.188588616 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C2C(=O)CC4(C)C3CCC4(O)C(=O)COC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MOVRKLZUVNCBIP-RFZYENFJSA-N | CAS Common Chemistry |
| Melting Point | 226 °C (decomp) | CAS Common Chemistry |
| Name | Prednisone acetate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.74000000000001 Ų | RDKit |
| LogP | 2.3366 | RDKit |
| Molar Refractivity | 103.59580000000004 | RDKit |
