Structure Database (LMSD)

O OH O OH O H H H
Common Name
prednisone
Systematic Name
17,21-dihydroxypregna-1,4-diene-3,11,20-trione
Synonyms
  • 1,2-Dehydrocortisone
  • 1,4-Pregnadiene-17alpha,21-diol-3,11,20-trione
  • 17,21-Dihydroxypregna-1,4-diene-3,11,20-trione
  • Prednisone
LM ID
LMST02030180
Formula
C21H26O5
Exact Mass
Calculate m/z
358.178025
Sum Composition
ST 21:5;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

String Representations

InChiKey (Click to copy)
XOFYZVNMUHMLCC-ZPOLXVRWSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
C1C[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]

References

Other Databases

Wikipedia
prednisone
KEGG ID
C07370
HMDB ID
HMDB0014773
CHEBI ID
8382
PubChem CID
5865
Cayman ID
20677
GuidePharm ID
7096

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 353.17
Topological Polar Surface Area 91.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.34
Molar Refractivity 95.05

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Created at
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Updated at
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