Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030119
Common NameNorgestrel (W)
Systematic Name13-ethyl-17α-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one
Synonyms-
Exact Mass
312.2089 (neutral)    Calculate m/z:
FormulaC21H28O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID13109
KEGG IDC08153
HMDB IDHMDB0014511
CHEBI ID7630
CAYMAN ID10006318
InChIKeyWWYNJERNGUHSAO-XUDSTZEESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21
(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
SMILES[C@]12(CC)CC[C@]3([H])[C@@]4([H])CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@@]2(O)C#
C
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
329.44Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.17Molar
Refractivity
91.00