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Molecule
Prednisolone 21-Hemisuccinate
CAS: 2920-86-7 · C25H32O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2920-86-7
- Molecular Formula
- C25H32O8
- Molecular Mass
- 460.52 g/mol
Identifiers
CAS Registry Number
2920-86-7
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 Key
APGDTXUMTIZLCJ-CGVGKPPMSA-N
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
Names and Synonyms
- Prednisolone 21-Hemisuccinate Synonym
- Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11β)- Synonym
- Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-, 21-(hydrogen succinate) Synonym
- (11β)-21-(3-Carboxy-1-oxopropoxy)-11,17-dihydroxypregna-1,4-diene-3,20-dione Synonym
- Δ1-Hydrocortisone 21-hemisuccinate Synonym
- Prednisolone hemisuccinate Synonym
- Prednisolone 21-hemisuccinate Synonym
- Prednisolone succinate Synonym
- Prednisolone bisuccinate Synonym
- Prednisolone 21-succinate Synonym
- Prednisolut Synonym
- Prednisolone 21-O-β-carbonylpropionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.52 g/mol | CAS Common Chemistry |
| 460.5230000000004 g/mol | RDKit | |
| 460.523 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 |
| 1.9733 | RDKit | |
| Molar Refractivity | 115.79140000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.68 | RDKit |
| Exact Mass | 460.20971798399984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 460.52 g/mol. Edit any field — others recompute live.
