Structure Database (LMSD)

Common Name
Cortisone
Systematic Name
17α,21-dihydroxypregn-4-ene-3,11,20-trione
Synonyms
LM ID
LMST02030090
Status
Active
Exact Mass
Calculate m/z
360.193675
Formula
Abbrev




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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
MFYSYFVPBJMHGN-ZPOLXVRWSA-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/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@]1([H])[C@@]3(C)CCC(=O)C=C3CC[C@@]21[H]

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID
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 91.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.56
Molar Refractivity 95.14

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Created at
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Updated at
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