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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
Names and Synonyms:
Methylprednisolone Aceponate
Advantan
Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11-hydroxy-6-methyl-17-(1-oxopropoxy)-, (6α,11β)-
(6α,11β)-21-(Acetyloxy)-11-hydroxy-6-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione
ZK 91588
Methylprednisolone aceponate
(6a,11b)-21-(Acetyloxy)-11-hydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-yl propionate
Comfoderm K
Identifiers:
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:
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
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 | 472.58 g/mol | CAS Common Chemistry |
| 472.5780000000002 g/mol | RDKit | |
| 472.246103492 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 |
| LogP | 3.335300000000002 | RDKit |
| Molar Refractivity | 123.30680000000008 | RDKit |
