Structure Database (LMSD)

H OH OH O H H O HO
Common Name
6-methylprednisolone
Systematic Name
11β,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione
Synonyms
  • (11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione
LM ID
LMST02030158
Formula
C22H30O5
Exact Mass
Calculate m/z
374.209325
Sum Composition
ST 22:4;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)
VHRSUDSXCMQTMA-UWKORSIYSA-N
InChi (Click to copy)
InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12?,14-,15-,17-,19+,20-,21-,22-/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)CC(C)C1=CC(=O)C=C2)C

References

Other Databases

CHEBI ID
50366
PubChem CID
24883465

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 373.11
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.66
Molar Refractivity 101.11

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Created at
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Updated at
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