1.0 2020-03-10 17:03:19 UTC 2020-04-22 18:56:52 UTC BMDB0096230 BMDB96230 Estradiol acetate glucuronide Estradiol acetic acid glucuronide C26H34O9 490.5428 490.220282686 6-{[14-(acetyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 6-{[14-(acetyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid CC(=O)OC1CCC2C3CCC4=C(C=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C4)C3CCC12C InChI=1S/C26H34O9/c1-12(27)33-19-8-7-18-17-5-3-13-11-14(4-6-15(13)16(17)9-10-26(18,19)2)34-25-22(30)20(28)21(29)23(35-25)24(31)32/h4,6,11,16-23,25,28-30H,3,5,7-10H2,1-2H3,(H,31,32) UJWWCALEXRYEBV-UHFFFAOYSA-N belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates Acetals Alkyl glycosides Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Estrane steroids Fatty acyl glycosides of mono- and disaccharides Hexoses Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenanthrenes and derivatives Phenolic glycosides Polyols Pyrans Secondary alcohols Steroid esters Tetralins 1-o-glucuronide Acetal Alcohol Alkyl glycoside Aromatic heteropolycyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Estrane-skeleton Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenanthrene Phenolic glycoside Polyol Pyran Secondary alcohol Steroid ester Steroid-glucuronide-skeleton Tetralin Aromatic heteropolycyclic compounds logp 2.17 ALOGPS logs -3.57 ALOGPS logp 2.24 ChemAxon pka_strongest_acidic 3.3 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[14-(acetyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 490.5428 ChemAxon mono_mass 490.220282686 ChemAxon smiles CC(=O)OC1CCC2C3CCC4=C(C=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C4)C3CCC12C ChemAxon formula C26H34O9 ChemAxon inchi InChI=1S/C26H34O9/c1-12(27)33-19-8-7-18-17-5-3-13-11-14(4-6-15(13)16(17)9-10-26(18,19)2)34-25-22(30)20(28)21(29)23(35-25)24(31)32/h4,6,11,16-23,25,28-30H,3,5,7-10H2,1-2H3,(H,31,32) ChemAxon inchikey UJWWCALEXRYEBV-UHFFFAOYSA-N ChemAxon polar_surface_area 142.75 ChemAxon refractivity 121.07 ChemAxon polarizability 51.55 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 36277 Specdb::CMs 48719 Specdb::CMs 175156 Specdb::MsMs 911389 Specdb::MsMs 911390 Specdb::MsMs 911391 Specdb::MsMs 958684 Specdb::MsMs 958685 Specdb::MsMs 958686 Specdb::MsMs 3049943 Specdb::MsMs 3049944 Specdb::MsMs 3049945 Specdb::MsMs 3118010 Specdb::MsMs 3118011 Specdb::MsMs 3118012 131770405