1.0 2020-03-10 17:01:48 UTC 2020-04-22 18:56:17 UTC BMDB0096137 BMDB96137 beta-Zearalenol b-Zearalenol Β-zearalenol beta-trans-Zearalenol (3R,7R,11E)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one alpha-Zearalenol, (cis)-isomer Zearalenol (-)-beta-Zearalenol 3,4,5,6,7,8,9,10-Octahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one alpha-Zearalenol beta-Zearalenol C18H24O5 320.3802 320.162373878 (3R,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one (3R,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-2-benzoxacyclotetradecin-1-one 71030-11-0 C[C@@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1 InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m1/s1 FPQFYIAXQDXNOR-SXIUOJOQSA-N belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Organic compounds Phenylpropanoids and polyketides Macrolides and analogues Macrolides and analogues 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carboxylic acid esters Hydrocarbon derivatives Hydroxybenzoic acid derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Polyols Secondary alcohols Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic heteropolycyclic compound Benzenoid Carboxylic acid derivative Carboxylic acid ester Dihydroxybenzoic acid Hydrocarbon derivative Lactone Macrolide Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Secondary alcohol Vinylogous acid Aromatic heteropolycyclic compounds logp 3.27 ALOGPS logs -3.34 ALOGPS logp 4.17 ChemAxon pka_strongest_acidic 8.54 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac (3R,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one ChemAxon average_mass 320.3802 ChemAxon mono_mass 320.162373878 ChemAxon smiles C[C@@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1 ChemAxon formula C18H24O5 ChemAxon inchi InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m1/s1 ChemAxon inchikey FPQFYIAXQDXNOR-SXIUOJOQSA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 89.37 ChemAxon polarizability 35.04 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 13599 Specdb::CMs 47583 Specdb::CMs 148098 Specdb::MsMs 295972 Specdb::MsMs 295973 Specdb::MsMs 295974 Specdb::MsMs 337147 Specdb::MsMs 337148 Specdb::MsMs 337149 Specdb::MsMs 2813150 Specdb::MsMs 2813151 Specdb::MsMs 2813152 Specdb::MsMs 2895993 Specdb::MsMs 2895994 Specdb::MsMs 2895995 5908979 FDB111672 13932155 C14751 Beta-Zearalenol