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
C20H24O2
Abbrev
ST 20:5;O2
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Neue per os-wirksame weibliche Keimdrüsenhormon-Derivate: 17-Aethinyl-oestradiol und Pregnen-in-on-3-ol-17,
Naturwissenschaften, 1938

Other Databases

Wikipedia
Ethinylestradiol
KEGG ID
C07534
HMDB ID
HMDB0001926
CHEBI ID
4903
PubChem CID
5991
Cayman ID
10006486

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
30th Jan 2023