Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030120
Common NameCortisone acetate (W)
Systematic Name17α,21-dihydroxypregn-4-ene-3,11,20-trione acetate
Synonyms-
Exact Mass
402.2042 (neutral)    Calculate m/z:
FormulaC23H30O6
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID5745
KEGG IDC08173
HMDB IDHMDB0015459
CAYMAN ID23798
InChIKeyITRJWOMZKQRYTA-RFZYENFJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14
,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-
,22-,23-/m0/s1
SMILES[C@]12(C)CC([C@]3([H])[C@@]4(C)CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@]2(O)C(=O)
COC(=O)C)=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
396.56Topological Polar
Surface Area
97.74Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP3.13Molar
Refractivity
104.69