Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02010036
Common Name17α-Ethinyl estradiol (W)
Systematic Name17α-ethinyl-estra-1,3,5(10)-triene-3,17β-diol
Synonyms-
Exact Mass
296.1776 (neutral)    Calculate m/z:
FormulaC20H24O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
PubChem CID5991
KEGG IDC07534
HMDB IDHMDB0001926
CHEBI ID4903
CAYMAN ID10006486
InChIKeyBFPYWIDHMRZLRN-SLHNCBLASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(
18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
SMILES[C@@]12([H])CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3C=CC(O)=CC=3CC[C@@]21[H]
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings1Rotatable Bonds0
 van der Waals
Molecular Volume
298.60Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP3.90Molar
Refractivity
87.02