Basic information
- CAS
76448-27-6- Standard SMILES
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO- InChIKey
FAOQRBHKPDMLRA-HNGAPHHWSA-N- Molecular formula
- C39H52N2O9
- Average molar mass
- 692.8 g/mol
- Monoisotopic mass
- 692.36728124
Names & identifiers
- Preferred name
- Prednisone/proglumide
- IUPAC
- 4-benzamido-5-(dipropylamino)-5-oxopentanoic acid;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
Names & synonyms
76448-27-6Prednisone / proglumideSCHEMBL29350554DTXSID10997836N~2~-[Hydroxy(phenyl)methylidene]-N,N-dipropyl-alpha-glutamine--17,21-dihydroxypregna-1,4-diene-3,11,20-trione (1/1)Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-, mixt. with (+-)-4-(benzoylamino)-5-(dipropylamino)-5-oxopentanoic acid
Database identifiers
- CAS
76448-27-6- PubChem CID
- 192085
- DTXSID
DTXSID10997836
Properties
Computed structural properties
- Topological polar surface area
- 178 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 12
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,180
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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