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Molecule
Prednicarbate
CAS: 73771-04-7 · C27H36O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 73771-04-7
- Molecular Formula
- C27H36O8
- Molecular Mass
- 488.58 g/mol
Identifiers
CAS Registry Number
73771-04-7
SMILES
CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChI Key
FNPXMHRZILFCKX-KAJVQRHHSA-N
InChI
InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1
Names and Synonyms
- Prednicarbate Synonym
- Pregna-1,4-diene-3,20-dione, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-21-(1-oxopropoxy)-, (11β)- Synonym
- (11β)-17-[(Ethoxycarbonyl)oxy]-11-hydroxy-21-(1-oxopropoxy)pregna-1,4-diene-3,20-dione Synonym
- Prednicarbate Synonym
- HOE 777 Synonym
- Regenit Synonym
- EsCort Synonym
- S 77-0777 Synonym
- Dermatop Synonym
- Prednitop Synonym
- Prednisolone 17-(ethyl carbonate) 21-propionate Synonym
- BRD-K46137903 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 488.58 g/mol | CAS Common Chemistry |
| 488.5770000000002 g/mol | RDKit | |
| 488.577 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C | CAS Common Chemistry |
| InChI | InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FNPXMHRZILFCKX-KAJVQRHHSA-N | CAS Common Chemistry |
| Melting Point | 110-112 °C | CAS Common Chemistry |
| Name | Prednicarbate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 116.2 Ų | RDKit |
| LogP | 3.6993000000000027 | RDKit |
| 3.6993 | RDKit | |
| Molar Refractivity | 125.10080000000009 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7037 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 488.24101811199995 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
0 ppm
| 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 = 488.58 g/mol. Edit any field — others recompute live.
