Prednefrin

HCID 192155

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Basic information

CAS: 78393-43-8
Standard SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.CNC[C@H](O)c1cccc(O)c1.Cl
InChIKey: ZNXXCLVUNMDLNR-UQLUPRNYSA-N
Molecular formula: C32H44ClNO8
Average molar mass: 606.1 g/mol
Monoisotopic mass: 605.2755451

Names & identifiers

Preferred name: Prednefrin
IUPAC: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride

Names & synonyms

Prednefrin78393-43-8DTXSID10999734[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloridePhenylephrine hydrochloride / prednisolone acetate11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate--3-[1-hydroxy-2-(methylamino)ethyl]phenol--hydrogen chloride (1/1/1)11beta,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate--3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol--hydrogen chloride (1/1/1)Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11beta)-, mixt. with (R)-3-hydroxy-alpha-((methylamino)methyl)benzenemethanol hydrochloride

Database identifiers

CAS: 78393-43-8
PubChem CID: 192155
DTXSID: DTXSID10999734

Properties

Computed structural properties

Topological polar surface area: 153 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 9
Rotatable bonds: 7
Heavy atoms: 42
Formal charge: 0
Complexity: 957

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