Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030104
Common NameDesogestrel (W)
Systematic Name13-ethyl-11-methylene-18,19-dinorpregn-4-en-20-yn-17α-ol
Synonyms-
Exact Mass
310.2297 (neutral)    Calculate m/z:
FormulaC22H30O
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID40973
KEGG IDC07629
HMDB IDHMDB0014449
CHEBI ID4453
CAYMAN ID23651
InChIKeyRPLCPCMSCLEKRS-BPIQYHPVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(
21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
SMILES[C@]12(CC)CC([C@]3([H])[C@@]4([H])CCCC=C4CC[C@@]3([H])[C@]1([H])CC[C@@]2(O)C#C)=
C
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
337.95Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP5.16Molar
Refractivity
95.14