1.0 2020-03-10 17:01:52 UTC 2020-04-22 18:56:19 UTC BMDB0096141 BMDB96141 Dihydrodigoxin Dihydrodigoxin C41H66O14 782.9543 782.44525682 4-(5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)oxolan-2-one 4-(5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)oxolan-2-one 5297-10-9 CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4COC(=O)C4)C3)OC2C)OC1C InChI=1S/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3 QYVJGQUFXQMOOE-UHFFFAOYSA-N belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Cardenolide glycosides and derivatives 12-hydroxysteroids 14-hydroxysteroids Acetals Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Secondary alcohols Steroidal glycosides Tertiary alcohols Tetrahydrofurans 12-hydroxysteroid 14-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cardanolide-glycoside Cyclic alcohol Gamma butyrolactone Glycosyl compound Hydrocarbon derivative Hydroxysteroid Lactone Monocarboxylic acid or derivatives O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Secondary alcohol Steroidal glycoside Tertiary alcohol Tetrahydrofuran Aliphatic heteropolycyclic compounds logp 1.17 ALOGPS logs -3.78 ALOGPS logp 2.1 ChemAxon pka_strongest_acidic 12.98 ChemAxon pka_strongest_basic -3 ChemAxon iupac 4-(5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)oxolan-2-one ChemAxon average_mass 782.9543 ChemAxon mono_mass 782.44525682 ChemAxon smiles CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4COC(=O)C4)C3)OC2C)OC1C ChemAxon formula C41H66O14 ChemAxon inchi InChI=1S/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3 ChemAxon inchikey QYVJGQUFXQMOOE-UHFFFAOYSA-N ChemAxon polar_surface_area 203.06 ChemAxon refractivity 192.48 ChemAxon polarizability 85.08 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 13 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 8 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 297397 Specdb::MsMs 297398 Specdb::MsMs 297399 Specdb::MsMs 338926 Specdb::MsMs 338927 Specdb::MsMs 338928 Specdb::MsMs 2730868 Specdb::MsMs 2730869 Specdb::MsMs 2730870 Specdb::MsMs 2975120 Specdb::MsMs 2975121 Specdb::MsMs 2975122 Specdb::CMs 785333 Specdb::CMs 785334 Specdb::CMs 785335 Specdb::CMs 785336 Specdb::CMs 785337 Specdb::CMs 785338 Specdb::CMs 785339 Specdb::CMs 785340 Specdb::CMs 785341 Specdb::CMs 785342 Specdb::CMs 785343 Specdb::CMs 785344 83256 FDB111675 92217