Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030143
Common NameTetrahydrocortisol
Systematic Name3α,11β,17,21-tetrahydroxy-5β-pregnan-20-one
SynonymsUrocortisol; 5b-Tetrahydrocortisol
Exact Mass
366.2406 (neutral)    Calculate m/z:
FormulaC21H34O5
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID5864
KEGG IDC05472
HMDB IDHMDB00949
InChIKeyAODPIQQILQLWGS-GXBDJPPSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H34O5/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/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19
+,20+,21+/m1/s1
SMILESC[C@@]12[C@]3([H])[C@]([H])([C@@]4([H])[C@@](C[C@@H]3O)(C)[C@](C(CO)=O)(O)CC4)CC
[C@]1([H])C[C@H](O)CC2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
363.73Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP2.80Molar
Refractivity
98.19