Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02010035
Common Name2-Methoxyestradiol-17β (W)
Systematic Name2-methoxy-estra-1,3,5(10)-triene-3,17β-diol
Synonyms-
Exact Mass
302.1882 (neutral)    Calculate m/z:
FormulaC19H26O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
PubChem CID66414
KEGG IDC05302
HMDB IDHMDB0000405
CHEBI ID28955
CAYMAN ID13021
InChIKeyCQOQDQWUFQDJMK-SSTWWWIQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-1
4(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
SMILES[C@]12([H])CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCC1C=C(C(OC)=CC2=1)O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
295.37Topological Polar
Surface Area
49.69Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP3.90Molar
Refractivity
85.79