Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030180
Common Nameprednisone (W)
Systematic Name17,21-dihydroxypregna-1,4-diene-3,11,20-trione
Synonyms1,2-Dehydrocortisone; 1,4-Pregnadiene-17α,21-diol-3,11,20-trione; 17,21-
Dihydroxypregna-1,4-diene-3,11,20-trione; Prednisone
Exact Mass
358.1780 (neutral)    Calculate m/z:
FormulaC21H26O5
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID5865
KEGG IDC07370
HMDB IDHMDB0014773
CHEBI ID8382
CAYMAN ID20677
InChIKeyXOFYZVNMUHMLCC-ZPOLXVRWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19
-,20-,21-/m0/s1
SMILESC1C[C@@](C(=O)CO)(O)[C@@]2(C)CC(=O)[C@]3([H])[C@@]4(C)C=CC(=O)C=C4CC[C@@]3([H])[
C@@]21[H]
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
353.17Topological Polar
Surface Area
91.67Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP2.34Molar
Refractivity
95.05