Back to Search
Cortisone, 21-Acetate
CAS: 50-04-4 | C23H30O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-04-4
Molecular Formula:
C23H30O6
Molecular Mass:
402.49 g/mol
Names and Synonyms:
Cortisone, 21-Acetate
Pregn-4-ene-3,11,20-trione, 21-(acetyloxy)-17-hydroxy-
Cortisone, 21-acetate
Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy-, 21-acetate
21-Acetoxy-17α-hydroxypregn-4-ene-3,11,20-trione
21-Acetoxy-17α-hydroxy-3,11,20-triketopregnene-4
Artriona
Biocort Acetate
Compound E Acetate
Cortelan
Cortisone acetate
Cortistab
Cortisyl
Cortone acetate
17,21-Dihydroxypregn-4-ene-3,11,20-trione 21 acetate
Irisone acetate
4-Pregnene-17a,21-diol-3,11,20-trione 21-acetate
Ricortex
Adreson
21-Acetoxy-17-hydroxypregn-4-ene-3,11,20-trione
Incortin
Scheroson
Corlin
Cortadren
Cortisyl Artriona
NSC 49420
Identifiers:
SMILES:
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=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/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
Key Properties
Melting Point
222 °C
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 |
| 402.48700000000025 g/mol | RDKit | |
| 402.20423868 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C)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/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ITRJWOMZKQRYTA-RFZYENFJSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | Cortisone, 21-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 | 2.560600000000001 | RDKit |
| Molar Refractivity | 103.68980000000006 | RDKit |
