Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030146
Common Name5β-pregnane-3,20-dione
Systematic Name5β-pregnane-3,20-dione
Synonyms(5β)-PREGNANE-3,20-DIONE; 3,20-pregnanedione; 5β-Pregnane-3,20-dione; 5β-
dihydroprogesterone; 5β-pregnan-3,20-dione
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 CID92745
KEGG IDC05479
CHEBI ID30154
SWISSLIPIDS IDSLM:000390130
InChIKeyXMRPGKVKISIQBV-XWOJZHJZSA-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/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
SMILESC1C[C@]2(C)[C@@H](C(=O)C)CC[C@@]2([H])[C@]2([H])CC[C@]3([H])CC(CC[C@]3(C)[C@]21[
H])=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
334.72Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP4.80Molar
Refractivity
90.91