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Reference substances

Reference substances

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General information

Inventory

EC number:
200-021-7
EC name:
Prednisolone
CAS number:
50-24-8

No inventory information available

Reference substance information

IUPAC name:
(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
Synonyms
Names:
11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione
Prednisolone
Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-, (11.beta.)-
Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-, (11ß)-
Identifier:
IUPAC name
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Identifier:
other: SMILES notation
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Identifier:
other: SMILES notation
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO
Identifier:
other: InChl
InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
11,17,21-trihydroxypregna-1,4-diene-3,20-dione

CAS information

CAS number:
50-24-8

Molecular and structural information

Molecular formula:
C21H28O5
Molecular weight:
360.444
SMILES notation:
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
or
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
InChl:
InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3
Structural formula:
Chemical structure