Mestranol

Synonyms: mestranol, "Norquen", "Menophase", "Devocin", "Ovastol", "Ethynylestradiol 3-methyl ether", "Mestranolum", "3-Methoxyethynylestradiol", "EE(sub3)ME", "delta-MVE", "Ethynylestradiol methyl ether", "3-Methylethynylestradiol", "EE3ME", "3-O-Methylethynylestradiol", "Compound 33355", "3-Methylethynyloestradiol", "3-Methoxyethynyloestradiol", "Mestranolum [INN-Latin]", "3-Methoxy-17alpha-ethynylestradiol", "Caswell No. 547A", "Ethinylestradiol 3-methyl ether", "Ethinyloestradiol 3-methyl ether"

Source: Mestranol is used as estrogenic component in many contraceptive preparations.

Identifiers:

IUPAC Name: (8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CAS Number: 72-33-3
PubChem ID: 6291
InChiKey: IMSSROKUHAOUJS-MJCUULBUSA-N
Canonical SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC

Structural Properties:

Molecular Formula: C₂₁H₂₆O₂
Molecular Weight: 310,400

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 2
Number of atoms different from hydrogen: 23

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Evidence Supporting This Chemical as an Emerging Contaminant

Estrada-Arriaga, E. B., Cort?s-Mu?oz, J. E., Gonz?lez-Herrera, A., Calder?n-M?lgora, C. G., de Lourdes Rivera-Huerta, M., Ram?rez-Camperos, E., ... & Mart?n-Dom?nguez, A. (2016). Assessment of full-scale biological nutrient removal systems upgraded with physico-chemical processes for the removal of emerging pollutants present in wastewaters from Mexico. Science of the Total Environment, 571, 1172-1182.

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