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Molecule
Methylprednisolone Succinate
CAS: 2921-57-5 · C26H34O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2921-57-5
- Molecular Formula
- C26H34O8
- Molecular Mass
- 474.55 g/mol
Identifiers
CAS Registry Number
2921-57-5
SMILES
C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12
InChI Key
IMBXEJJVJRTNOW-XYMSELFBSA-N
InChI
InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1
Names and Synonyms
- Methylprednisolone Succinate Synonym
- Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, (6α,11β)- Synonym
- Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-6α-methyl-, 21-(hydrogen succinate) Synonym
- Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-6α-methyl-, 21-(H succinate) Synonym
- Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-6α-methyl-, 21-succinate Synonym
- (6α,11β)-21-(3-Carboxy-1-oxopropoxy)-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione Synonym
- 6α-Methylprednisolone hemisuccinate Synonym
- 6-Methylprednisolone hemisuccinate Synonym
- 6α-Methylprednisolone 21-succinate Synonym
- Methylprednisolone succinate Synonym
- Methylprednisolone 21-hemisuccinate Synonym
- Methylprednisolone hemisuccinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 474.55 g/mol | CAS Common Chemistry |
| 474.5500000000003 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(C)CC3C4CCC(O)(C(=O)COC(=O)CCC(=O)O)C4(C)CC(O)C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IMBXEJJVJRTNOW-XYMSELFBSA-N | CAS Common Chemistry |
| Name | Methylprednisolone succinate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 138.20000000000002 Ų | RDKit |
| 138.2 Ų | RDKit | |
| LogP | 2.2193000000000005 | RDKit |
| 2.2193 | RDKit | |
| Molar Refractivity | 120.33840000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 474.2253680479999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 474.55 g/mol. Edit any field — others recompute live.
