Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030140
Common Name3β,15β,17α-Trihydroxy-pregnenone
Systematic Name3β,15β,17α-Trihydroxy-pregn-5-en-20-one
Synonyms3b,15b,17a-Trihydroxy-Pregnenone
Exact Mass
348.2301 (neutral)    Calculate m/z:
FormulaC21H32O4
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID133455
HMDB IDHMDB00353
InChIKeyVWUZUCWRCBMJNW-YZUCACDQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H32O4/c1-12(22)21(25)11-17(24)18-15-5-4-13-10-14(23)6-8-19(13,2)16(1
5)7-9-20(18,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16-,17+,18+,19-,20-,21-/m
0/s1
SMILES[C@@H]1(O)CC2[C@@](C)([C@@]3([H])CC[C@]4(C)[C@@](O)(C(=O)C)C[C@@H](O)[C@@]4([H])
[C@]3([H])CC=2)CC1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
352.30Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP3.46Molar
Refractivity
96.27