Structure database (LMSD)

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LM IDLMST02030179
Common Nameprednisolone (W)
Systematic Name11β,17,21-trihydroxypregna-1,4-diene-3,20-dione
Synonyms(11β)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione; 1,4-pregnadiene-11β,
17α,21-triol-3,20-dione; 1,4-pregnadiene-3,20-dione-11β,17α,21-triol; 3,20-
dioxo-11β,17α,21-trihydroxy-1,4-pregnadiene; δ(1)-dehydrocortisol; δ(1)-
dehydrohydrocortisone; δ(1)-hydrocortisone; Prednisolone; hydroretrocortine;
metacortandralone
Exact Mass
360.1937 (neutral)    Calculate m/z:
FormulaC21H28O5
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID5755
KEGG IDC07369
HMDB IDHMDB0014998
CHEBI ID8378
CAYMAN ID20866
InChIKeyOIGNJSKKLXVSLS-VWUMJDOOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/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
SMILES[C@]12([C@]3([H])[C@]([H])([C@@]4([H])[C@](C)(C[C@@H]3O)[C@@](O)(C(=O)CO)CC4)CCC
1=CC(=O)C=C2)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
355.81Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP2.42Molar
Refractivity
96.56