Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030152
Common Name20-hydroxypregn-4-en-3-one
Systematic Name20-hydroxypregn-4-en-3-one
Synonyms20-dihydroprogesterone; 20-hydroxy-4-pregnen-3-one
Exact Mass
316.2402 (neutral)    Calculate m/z:
FormulaC21H32O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID161109
CHEBI ID36728
InChIKeyRWBRUCCWZPSBFC-HWSYHKBZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-
21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13?,16-,17+,18-,19-,20-,21+/m0/s1
SMILESC1CC2[C@@](C)([C@@]3([H])CC[C@@]4(C)[C@@]([H])(CC[C@@]4(C(C)O)[H])[C@]13[H])CCC(
=O)C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
334.72Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.80Molar
Refractivity
92.39