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Molecule
Methylprednisolone Aceponate
CAS: 86401-95-8 · C27H36O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86401-95-8
- Molecular Formula
- C27H36O7
- Molecular Mass
- 472.58 g/mol
Identifiers
CAS Registry Number
86401-95-8
SMILES
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChI Key
DALKLAYLIPSCQL-YPYQNWSCSA-N
InChI
InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1
Names and Synonyms
- Methylprednisolone Aceponate Common Name
- Advantan Synonym
- Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11-hydroxy-6-methyl-17-(1-oxopropoxy)-, (6α,11β)- Synonym
- (6α,11β)-21-(Acetyloxy)-11-hydroxy-6-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione Synonym
- ZK 91588 Synonym
- Methylprednisolone aceponate Synonym
- (6a,11b)-21-(Acetyloxy)-11-hydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-yl propionate Synonym
- Comfoderm K Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 472.58 g/mol | CAS Common Chemistry |
| 472.5780000000002 g/mol | RDKit | |
| 472.578 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(C)CC3C4CCC(OC(=O)CC)(C(=O)COC(=O)C)C4(C)CC(O)C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DALKLAYLIPSCQL-YPYQNWSCSA-N | CAS Common Chemistry |
| Name | Methylprednisolone aceponate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 106.97000000000001 Ų | RDKit |
| 106.97 Ų | RDKit | |
| LogP | 3.335300000000002 | RDKit |
| 3.3353 | RDKit | |
| Molar Refractivity | 123.30680000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7037 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 472.246103492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 472.58 g/mol. Edit any field — others recompute live.
