Structure database (LMSD)

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LM IDLMST02030178
Common Name6α-methylprednisolone
Systematic Name11β,17,21-trihydroxy-6α-methylpregna-1,4-diene-3,20-dione
Synonyms(6α,11β)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione; 1-dehydro-
6α-methylhydrocortisone; 6α-methyl-11β,17α,21-triol-1,4-pregnadiene-3,20-
dione; δ(1)-6α-methylhydrocortisone; Methylprednisolon
Exact Mass
374.2093 (neutral)    Calculate m/z:
FormulaC22H30O5
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID6741
HMDB IDHMDB0015094
CHEBI ID6888
CAYMAN ID15013
InChIKeyVHRSUDSXCMQTMA-PJHHCJLFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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[C@]12([C@]3([H])[C@]([H])([C@@]4([H])[C@](C)(C[C@@H]3O)[C@@](O)(C(=O)CO)CC4)C[C
@H](C)C1=CC(=O)C=C2)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
373.11Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP2.66Molar
Refractivity
101.11