Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030098
Common NameUrocortisone
Systematic Name3α,17α,21-dihydroxy-5β-pregnane-11,20-dione
Synonyms-
Exact Mass
364.2250 (neutral)    Calculate m/z:
FormulaC21H32O5
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID440692
KEGG IDC05470
InChIKeySYGWGHVTLUBCEM-DIRXDLKGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,
2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12?,13-,14?,15?,18?,19?,20
?,21+/m1/s1
SMILESC12CC[C@](O)(C(=O)CO)C1(C)CC(=O)C1C3(C)CC[C@@H](O)CC3CCC21
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
361.09Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP2.72Molar
Refractivity
96.68