Structure Database (LMSD)
Common Name
Quinestrol
Systematic Name
3-o-cyclopentyl-17α-ethinyl-estra-1,3,5(10)-triene-3,17β-diol
Synonyms
LM ID
LMST02010037
Formula
Exact Mass
Calculate m/z
364.24023
Sum Composition
Status
Curated
3D model of Quinestrol
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
Biological Context
Quinestrol is a synthetic estrogen that is effective in hormone replacement therapy.1,2 It is a 3-cyclopentyl ether of ethynyl estradiol. After gastrointestinal absorption, it is stored in adipose tissue, where it is slowly released and metabolized in the liver to its active form, ethinyl estradiol. Quinestrol has found limited use in suppressing lactation in postpartum women and, in combination with synthetic progestogens, as contraceptive therapy, although additional studies are needed for both applications.
This information has been provided by Cayman Chemical
References
References
String Representations
InChiKey (Click to copy)
PWZUUYSISTUNDW-VAFBSOEGSA-N
InChi (Click to copy)
InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3C=CC(OC4CCCC4)=CC=3CC[C@@]21[H]
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID
GuidePharm ID
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
5
Aromatic Rings
1
Rotatable Bonds
2
Van der Waals Molecular Volume
372.74
Topological Polar Surface Area
29.46
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
5.80
Molar Refractivity
108.75
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Updated at
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