Structure database (LMSD)

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LM IDLMST02030158
Common Name6-methylprednisolone
Systematic Name11β,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione
Synonyms(11β)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione
Exact Mass
374.2093 (neutral)    Calculate m/z:
FormulaC22H30O5
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
AbbrevST 22:4;O5
PubChem CID24883465
CHEBI ID50366
InChIKeyVHRSUDSXCMQTMA-UWKORSIYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
[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
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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