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Nisona
CAS: 53-03-2 | C21H26O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53-03-2
Molecular Formula:
C21H26O5
Molecular Weight:
358.43400000000014 g/mol
Names and Synonyms:
Nisona
Prednisone
Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-
17,21-Dihydroxypregna-1,4-diene-3,11,20-trione
Ancortone
Bicortone
Colisone
Δ1-Cortisone
Dacortin
Decortancyl
Decortisyl
Δ1-Dehydrocortisone
1-Dehydrocortisone
Dekortin
Delta E
Delta-Cortelan
Deltacortisone
Deltacortone
Deltasone
Deltisone
Deltra
Di-Adreson
17α,21-Dihydroxy-1,4-pregnadiene-3,11,20-trione
Encortone
Enkorton
Hostacortin
Metacortandracin
Meticorten
Paracort
Prednisone
1,4-Pregnadiene-17α,21-diol-3,11,20-trione
Supercortil
Ultracorten
Ultracortene
Encorton
1,2-Dehydrocortisone
Dehydrocortisone
Δ-Cortisone
17,21-Dihydroxypregn-1,4-diene-3,11,20-trione
NSC 10023
Cortidelt
Prednison
Deltison
Rectodelt
Prednitone
Me-Korti
Prednicorm
Cartancyl
Uniplen
Prednicort
Liquid Pred
Pehacort
Adasone
Drazone
Apo-Prednisone
Winpred
Econosone
Fernisone
Delta-Dome
Deltisona
Panafcort
Prednicot
Deltacortene
Dacorten
Prednidib
Sterapred
Cordrol
Prednicen M
Panasol
Predniment
Cortan
Dellacort
Dellacort A
Sone
Orasone
Delcortin
Decortin
Parmenison
Pulmison
Nurison
Retrocortine
Pronison
Prednilonga
17α,21-Dihydroxypregn-1,4-dien-3,11,20-trione
Prednidone
Identifiers:
SMILES:
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChI:
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 358.43 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=CC2(C(=C1)CCC3C2C(=O)CC4(C)C3CCC4(O)C(=O)CO)C None | Legacy Database |
| cas-inchi | InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=XOFYZVNMUHMLCC-ZPOLXVRWSA-N None | Legacy Database |
| cas-melting-point | 234 °C (decomp) None | Legacy Database |
| cas-name | Prednisone None | Legacy Database |
| LogP | 1.7658 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 358.43400000000014 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 358.1780239319999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 26 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 91.67 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 94.04860000000005 | RDKit |
