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Molecule
Prednisolone Sodium Phosphate
CAS: 125-02-0 · C21H29Na2O8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 125-02-0
- Molecular Formula
- C21H29Na2O8P
- Molecular Mass
- 486.41 g/mol
Identifiers
CAS Registry Number
125-02-0
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)COP(=O)(O)O.[Na].[Na]
InChI Key
ZXUCCRQGCTXZCF-OJJGEMKLSA-N
InChI
InChI=1S/C21H29O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);;/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1
Names and Synonyms
- Prednisolone Sodium Phosphate Common Name
- Sodium prednisolone phosphate Synonym
- Prednisolone 21-phosphate disodium salt Synonym
- Prozorin Synonym
- Solucort Synonym
- Inflamase Synonym
- Optival Synonym
- Phortisolone Synonym
- Prednesol Synonym
- Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, disodium salt, (11β)- Synonym
- Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-, 21-(dihydrogen phosphate), disodium salt Synonym
- Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-, 21-phosphate, disodium salt Synonym
- Codelsol Synonym
- Disodium prednisolone 21-phosphate Synonym
- Hydeltrasol Synonym
- Prednisolone disodium phosphate Synonym
- Prednisolone 21-phosphate disodium Synonym
- Prednisolone 21-(disodium phosphate) Synonym
- Prednisolone sodium phosphate Synonym
- Predsol Synonym
- Predsolan Synonym
- Dojilon Synonym
- Ak-pred Synonym
- Metreton Synonym
- Hefasolon Synonym
- Pediapred Synonym
- Solu-Predalone Synonym
- Predonema Synonym
- Orapred Synonym
- TRM 484 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 486.41 g/mol | CAS Common Chemistry |
| 486.4090000000003 g/mol | RDKit | |
| 486.409 g/mol | RDKit | |
| 488.425 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)COP(=O)(O)O)C4(C)CC(O)C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H29O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);;/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXUCCRQGCTXZCF-OJJGEMKLSA-N | CAS Common Chemistry |
| Name | Prednisolone sodium phosphate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 141.36 Ų | RDKit |
| 154.95 Ų | chempirical lib | |
| LogP | 0.9129999999999996 | RDKit |
| 0.913 | RDKit | |
| Molar Refractivity | 117.46670000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 486.1395430779999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 486.41 g/mol. Edit any field — others recompute live.
