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
3D model of prednisone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
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]
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
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Created at
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Updated at
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