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
Status
Active
Exact Mass
Calculate m/z
364.24023
Formula
C25H32O2
Abbrev
ST 25:6;O2
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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]

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

Other Databases

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

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
-