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Prednisolone Acetate
CAS: 52-21-1 | C23H30O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52-21-1
Molecular Formula:
C23H30O6
Molecular Mass:
402.49 g/mol
Names and Synonyms:
Prednisolone Acetate
Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11β)-
Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-, 21-acetate
(11β)-21-(Acetyloxy)-11,17-dihydroxypregna-1,4-diene-3,20-dione
Meticortelone acetate
Nisolone
Prednisolone 21-acetate
Supercortyl
11β,17α,21-Trihydroxypregna-1,4-diene-3,20-dione 21-acetate
Prednisolone acetate
21-Acetoxy-11β,17-dihydroxypregna-1,4-diene-3,20-dione
Prenema
Cormalone
Cortipred
Deltilen
Prediacortin
Predicort
Prednelan N
Prednidoren
Inflanefran Forte
Hydroprednisone acetate
Pred-Forte
21-(Acetoxy)-11β,17α-dihydroxypregna-1,4-diene-3,20-dione
Econopred
Predalone 50
Ak-Tate
Meticotelone acetate
Inflanefran
Pred Mild
NSC 10966
Falcon
Falcon (steroid)
EconoPred Plus
Omnipred
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]3[C@@H](O)C[C@@]21C
InChI:
InChI=1S/C23H30O6/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/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
Key Properties
Melting Point
238 °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 | 402.49 g/mol | CAS Common Chemistry |
| 402.48700000000014 g/mol | RDKit | |
| 402.20423868 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC(O)C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H30O6/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/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LRJOMUJRLNCICJ-JZYPGELDSA-N | CAS Common Chemistry |
| Melting Point | 238 °C (decomp) | CAS Common Chemistry |
| Name | Prednisolone acetate | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 2.1284 | RDKit |
| Molar Refractivity | 104.59560000000003 | RDKit |
