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Hydrocortisone Acetate
CAS: 50-03-3 | C23H32O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-03-3
Molecular Formula:
C23H32O6
Molecular Weight:
404.5030000000002 g/mol
Names and Synonyms:
Hydrocortisone Acetate
4-Pregnene-11β,17,21-triol-3,20-dione 21-acetate
Hydrocort acetate
Corticaine
NSC 741
Lanacort
Cortifoam
Cordes
Anusol HC
Hydrocal
CaldeCort
Efcolin
Colofoam
Cortril acetate AS
Colifoam
Sintotrat
Cortaid
Sigmacort
Lenirit
Hc 45
Velopural
Proctocort
Wycort
Cortell
Cortacream
Chemysone
Biocortar
Berlison F
Bambicort
Abbocort
17α-Hydroxycorticosterone acetate
Hydrocortistab
21-Acetoxy-11β,17-dihydroxypregn-4-en-3,20-dione
21-Acetoxy-11β,17-dihydroxypregn-4-ene-3,20-dione
Hydroxycorticosterone acetate
11β,17α,21-Trihydroxypregn-4-ene-3,20-dione 21-acetate
Pabracort
Isopto-Hydrocortisone
17-Hydroxycorticosterone 21-acetate
Hydrocortone acetate
Hydrocortisone acetate
Hydrocortisone 21-acetate
Hydrocortisat
Hydrin 2
Hycortole acetate
HA
Cortril acetate
Cortef acetate
21-Acetoxy-11β,17α-dihydroxypregn-4-ene-3,20-dione
(11β)-21-(Acetyloxy)-11,17-dihydroxypregn-4-ene-3,20-dione
Cortisol, 21-acetate
Cortisol acetate
Pregn-4-ene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11β)-
Identifiers:
SMILES:
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChI:
InChI=1S/C23H32O6/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/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/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 | 404.50 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)C None | Legacy Database |
| cas-inchi | InChI=1S/C23H32O6/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/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=ALEXXDVDDISNDU-JZYPGELDSA-N None | Legacy Database |
| cas-melting-point | 223 °C (decomp) None | Legacy Database |
| cas-name | Hydrocortisone acetate None | Legacy Database |
| LogP | 2.3524000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 404.5030000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 404.219888744 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 29 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 100.90000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 104.68960000000006 | RDKit |
