1.0 2016-05-22 05:45:50 UTC 2026-08-21 19:25:51 UTC Gestodene SmallMolecule Gestodene is an organic compound with the formula C21H26O2 and an average molecular weight of 310.43 g/mol. Gestodene belongs to the estrane steroids, a subclass of steroids and steroid derivatives within the organic compounds. This substance is categorized under the superclass of lipids and lipid-like molecules. Regarding its biological activity, gestodene acts as a binder and activator of the Progesterone receptor (PGR). The compound is found in or released from two recorded sources: drinking water and water supply (drinking water), as well as healthcare, pharmaceuticals & veterinary products (hormonal contraceptives for systemic use). The recorded exposure route for this compound is oral. C21H26O2 310.4299 310.193280076 (1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,12-dien-5-one gestodene 60282-87-3 CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 SIGSPDASOTUPFS-XUDSTZEESA-N Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrogens and derivatives 17-hydroxysteroids 3-oxosteroids Acetylides Cyclohexenones Hydrocarbon derivatives Organic oxides Tertiary alcohols Ynones 17-hydroxysteroid 3-oxosteroid Acetylide Alcohol Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Cyclohexenone Estrogen-skeleton Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Tertiary alcohol Ynone Aliphatic homopolycyclic compounds Detected and Not Quantified logp 3.46 logp 3.15 ALOGPS logs -4.73 ALOGPS solubility 5.81e-03 g/l ALOGPS logp 3.46 ChemAxon pka_strongest_acidic 17.08 ChemAxon pka_strongest_basic -1.9 ChemAxon iupac (1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,12-dien-5-one ChemAxon average_mass 310.4299 ChemAxon mono_mass 310.193280076 ChemAxon smiles CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C ChemAxon formula C21H26O2 ChemAxon inchi InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 ChemAxon inchikey SIGSPDASOTUPFS-XUDSTZEESA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 92.99 ChemAxon polarizability 35.94 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7226c4c620> DB06730 43249 2298532 BE0000557