Quinestrol

Synonyms: Estrovis, "Plestrovis", "Estrovister", "Eston", "Quinestrolum", "Quinestrolo", "Estradiol-17-beta 3-cyclopentyl ether", "17alpha-Ethynylestradiol 3-cyclopentyl ether", "17-alpha-Ethinylestradiol 3-cyclopentyl ether", "Ethinyl Estradiol 3-Cyclopentyl Ether", "3-Cyclopentyloxy-17alpha-ethynylestra-1,3,5(10)-trien-17beta-ol"

Source: Quinestrol is synthetic estrogen used in contraceptive and hormone replacement therapy.

Identifiers:

IUPAC Name: (8R,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CAS Number: 152-43-2
PubChem ID: 9046
InChiKey: PWZUUYSISTUNDW-VAFBSOEGSA-N
Canonical SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5

Structural Properties:

Molecular Formula: C₂₅H₃₂O₂
Molecular Weight: 364,500

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 2
Number of atoms different from hydrogen: 27

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3D structure (.sdf)
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Evidence Supporting This Chemical as an Emerging Contaminant

Syakti, A. D., Ahmed, M. M., Hidayati, N. V., Hilmi, E., Sulystyo, I., Piram, A., & Doumenq, P. (2013). Screening of emerging pollutants in the mangrove of Segara Anakan Nature Reserve, Indonesia. IERI Procedia, 5, 216-222.

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2D-structure

3D-structure