Structure Database (LMSD)

Common Name
prednisolone
Systematic Name
11β,17,21-trihydroxypregna-1,4-diene-3,20-dione
Synonyms
  • (11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione
  • 1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione
  • 1,4-pregnadiene-3,20-dione-11beta,17alpha,21-triol
  • 3,20-dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene
  • Delta(1)-dehydrocortisol
  • Delta(1)-dehydrohydrocortisone
  • Delta(1)-hydrocortisone
  • Prednisolone
  • hydroretrocortine
  • metacortandralone
LM ID
LMST02030179
Status
Active
Exact Mass
Calculate m/z
360.193675
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
OIGNJSKKLXVSLS-VWUMJDOOSA-N
InChi (Click to copy)
InChI=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 (Click to copy)
[C@]12([C@]3([H])[C@]([H])([C@@]4([H])[C@](C)(C[C@@H]3O)[C@@](O)(C(=O)CO)CC4)CCC1=CC(=O)C=C2)C

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 355.81
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.42
Molar Refractivity 96.56

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Created at
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Updated at
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