Structure Database (LMSD)

Common Name
17alpha-Ethinyl estradiol
Systematic Name
17α-ethinyl-estra-1,3,5(10)-triene-3,17β-diol
Synonyms
LM ID
LMST02010036
Status
Active
Exact Mass
Calculate m/z
296.17763
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BFPYWIDHMRZLRN-SLHNCBLASA-N
InChi (Click to copy)
InChI=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 (Click to copy)
[C@@]12([H])CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3C=CC(O)=CC=3CC[C@@]21[H]

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 298.60
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 3.90
Molar Refractivity 87.02

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Created at
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Updated at
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