Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030103
Common NameFludrocortisone (W)
Systematic Name9α-fluoro-11β,17α,21-trihydroxy-pregn-4-ene-3,20-dione
Synonyms-
Exact Mass
380.1999 (neutral)    Calculate m/z:
FormulaC21H29FO5
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID31378
KEGG IDC07004
HMDB IDHMDB0014825
CHEBI ID50885
InChIKeyAAXVEMMRQDVLJB-BULBTXNYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14
,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19
-,20-,21-/m0/s1
SMILES[C@@]12([H])CCC3=CC(CC[C@]3(C)[C@@]1(F)[C@@H](O)C[C@]1(C)[C@@](CC[C@@]21[H])(O)C
(=O)CO)=O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
364.52Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP3.02Molar
Refractivity
97.52