Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030093
Common NameCortisol 21-acetate
Systematic Name11β,17,21-trihydroxypregn-4-ene-3,20-dione, 21-acetate
Synonyms-
Exact Mass
404.2199 (neutral)    Calculate m/z:
FormulaC23H32O6
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID5744
KEGG IDC02821
CHEBI ID17609
InChIKeyALEXXDVDDISNDU-JZYPGELDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H32O6/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/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,
20+,21-,22-,23-/m0/s1
SMILES[C@]12(C)C[C@@H]([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     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
399.20Topological Polar
Surface Area
100.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP3.21Molar
Refractivity
106.20