quinestrol   Click here for help

GtoPdb Ligand ID: 7097

Synonyms: Estrovis® | W-3566
Approved drug
quinestrol is an approved drug (FDA (date unknown))
Comment: Quinestrol is a synthetic estrogen.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 29.46
Molecular weight 364.24
XLogP 5.83
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC1CCCC1
Isomeric SMILES C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC1CCCC1
InChI 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
InChI Key PWZUUYSISTUNDW-VAFBSOEGSA-N