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Prednisolone 21-Hemisuccinate
CAS: 2920-86-7 | C25H32O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2920-86-7
Molecular Formula:
C25H32O8
Molecular Mass:
460.52 g/mol
Names and Synonyms:
Prednisolone 21-Hemisuccinate
Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11β)-
Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-, 21-(hydrogen succinate)
(11β)-21-(3-Carboxy-1-oxopropoxy)-11,17-dihydroxypregna-1,4-diene-3,20-dione
Δ1-Hydrocortisone 21-hemisuccinate
Prednisolone hemisuccinate
Prednisolone 21-hemisuccinate
Prednisolone succinate
Prednisolone bisuccinate
Prednisolone 21-succinate
Prednisolut
Prednisolone 21-O-β-carbonylpropionic acid
Identifiers:
SMILES:
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChI:
InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1
Key Properties
Melting Point
206.5-209.5 °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 | 460.52 g/mol | CAS Common Chemistry |
| 460.5230000000004 g/mol | RDKit | |
| 460.20971798399984 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)COC(=O)CCC(=O)O)C4(C)CC(O)C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=APGDTXUMTIZLCJ-CGVGKPPMSA-N | CAS Common Chemistry |
| Melting Point | 206.5-209.5 °C | CAS Common Chemistry |
| Name | Prednisolone 21-hemisuccinate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 138.2 Ų | RDKit |
| LogP | 1.9732999999999998 | RDKit |
| Molar Refractivity | 115.79140000000007 | RDKit |
