1.0 2016-09-30 23:01:24 UTC 2020-04-22 15:11:19 UTC BMDB0002720 BMDB02720 Gestrinone R-2323a-46745RU-2323gestrinone (17a)-13-Ethyl-17-hydroxy-18,19-dinorpregna-4,9,11-trien-20-yn-3-one 13-Ethyl-17-hydroxy-18,19-dinor-17a-pregna-4,9,11-trien-20-yn-3-one 13-Ethyl-17a-ethynyl-17b-hydroxygona-4,9,11-trien-3-one Dimetriose Ethylnorgestrienone Gestrigone Gestrinona Nemestran Tridomose Aventis brand OF gestrinone Florizel brand OF gestrinone Hoechst brand OF gestrinone C21H24O2 308.4141 308.177630012 (10S,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,6,16-trien-5-one gestrinone 16320-04-0 [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] InChI=1S/C21H24O2/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/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1 BJJXHLWLUDYTGC-ANULTFPQSA-N belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrogens and derivatives 17-hydroxysteroids 3-oxosteroids Acetylides Cyclic alcohols and derivatives Cyclohexenones Hydrocarbon derivatives Organic oxides Tertiary alcohols Ynones 17-hydroxysteroid 3-oxosteroid Acetylide Alcohol Aliphatic homopolycyclic compound Carbonyl group Cyclic alcohol Cyclic ketone Cyclohexenone Estrogen-skeleton Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Tertiary alcohol Ynone Aliphatic homopolycyclic compounds Solid logp 3.169 logp 3.39 ALOGPS logs -4.50 ALOGPS logp 2.85 ChemAxon pka_strongest_acidic 17.88 ChemAxon pka_strongest_basic -1.5 ChemAxon iupac (10S,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,6,16-trien-5-one ChemAxon average_mass 308.4141 ChemAxon mono_mass 308.177630012 ChemAxon smiles [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] ChemAxon formula C21H24O2 ChemAxon inchi InChI=1S/C21H24O2/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/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1 ChemAxon inchikey BJJXHLWLUDYTGC-ANULTFPQSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 93.73 ChemAxon polarizability 35.65 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 14780 Specdb::CMs 38468 Specdb::CMs 137550 Specdb::CMs 145284 Specdb::MsMs 65139 Specdb::MsMs 65140 Specdb::MsMs 65141 Specdb::MsMs 122481 Specdb::MsMs 122482 Specdb::MsMs 122483 Specdb::MsMs 2755444 Specdb::MsMs 2755445 Specdb::MsMs 2755446 Specdb::MsMs 2954370 Specdb::MsMs 2954371 Specdb::MsMs 2954372 FDB023052 DB11619 25877 27812 1309273 Gestrinone Lenna, Roberto. Process for the synthesis of (17a)-13-ethyl-17-hydroxy-18,19-dinorpregna-4,9,11-trien-20-yn-3-one (Gestrinone). Ital. Appl. (2003), 23pp.