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
C25H32O2
Exact Mass
Calculate m/z
364.24023
Sum Composition
ST 25:6;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Prolonged oestrogenic activity in rats after single oral administration of ethinyloestradiol-3-cyclopentyl ether.,
J Pharm Pharmacol, 1969
Pubmed ID: 4390151

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
Quinestrol
KEGG ID
C07619
HMDB ID
HMDB0015579
CHEBI ID
8716
PubChem CID
9046
Cayman ID
10006320
GuidePharm ID
7097

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

Admin

Created at
-
Updated at
-