Structure Database (LMSD)
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
Exact Mass
Calculate m/z
358.178025
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of prednisone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID
GuidePharm ID
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
Admin
Created at
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Updated at
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