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
Formula
Exact Mass
Calculate m/z
296.17763
Sum Composition
Status
Active
3D model of 17alpha-Ethinyl estradiol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
Naturwissenschaften, 1938
DOI:
10.1007/BF01681040
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]
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID
PDB ID
GuidePharm 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
Admin
Created at
-
Updated at
30th Jan 2023