1.0 2010-04-08 22:05:23 UTC 2018-05-28 22:13:05 UTC FDB002452 Neoconvallatoxoloside Isolated from Convallaria majalis. Convallaria majalis is banned by the FDA from food use in the USA. Neoconvallatoxoloside C35H54O15 714.7943 714.346271058 4-{5-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one 4-{5-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one 64766-15-0 CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C35H54O15/c1-16-24(39)27(42)29(50-30-28(43)26(41)25(40)22(13-36)49-30)31(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3 DGPZFZCNZRLKLF-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. Cardenolide glycosides and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Aliphatic heteropolycyclic compounds 14-hydroxysteroids Acetals Butenolides Carbonyl compounds Cyclic alcohols and derivatives Disaccharides Enoate esters Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroidal glycosides Tertiary alcohols 14-hydroxysteroid 19-hydroxysteroid 2-furanone 5-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cardanolide-glycoside Cyclic alcohol Dihydrofuran Disaccharide Enoate ester Glycosyl compound Hydrocarbon derivative Hydroxysteroid Lactone Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal glycoside Tertiary alcohol logp -1.48 ALOGPS logs -2.66 ALOGPS solubility 1.56e+00 g/l ALOGPS melting_point Mp 161-164° logp -1.9 ChemAxon pka_strongest_acidic 7.18 ChemAxon pka_strongest_basic 0.24 ChemAxon iupac 4-{5-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one ChemAxon average_mass 714.7943 ChemAxon mono_mass 714.346271058 ChemAxon smiles CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O ChemAxon formula C35H54O15 ChemAxon inchi InChI=1S/C35H54O15/c1-16-24(39)27(42)29(50-30-28(43)26(41)25(40)22(13-36)49-30)31(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3 ChemAxon inchikey DGPZFZCNZRLKLF-UHFFFAOYSA-N ChemAxon polar_surface_area 245.29 ChemAxon refractivity 170.18 ChemAxon polarizability 75.02 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 17622 Specdb::NmrOneD 17623 Specdb::NmrOneD 17624 Specdb::NmrOneD 17625 Specdb::NmrOneD 17626 Specdb::NmrOneD 17627 Specdb::NmrOneD 17628 Specdb::NmrOneD 17629 Specdb::NmrOneD 17630 Specdb::NmrOneD 17631 Specdb::NmrOneD 17632 Specdb::NmrOneD 17633 Specdb::NmrOneD 17634 Specdb::NmrOneD 17635 Specdb::NmrOneD 17636 Specdb::NmrOneD 17637 Specdb::NmrOneD 17638 Specdb::NmrOneD 17639 Specdb::NmrOneD 17640 Specdb::NmrOneD 17641 Specdb::MsMs 52329 Specdb::MsMs 52330 Specdb::MsMs 52331 Specdb::MsMs 150348 Specdb::MsMs 150349 Specdb::MsMs 150350 Specdb::MsMs 3051392 Specdb::MsMs 3051393 Specdb::MsMs 3051394 Specdb::MsMs 3119410 Specdb::MsMs 3119411 Specdb::MsMs 3119412 Specdb::CMs 758069 Specdb::CMs 758070 Specdb::CMs 758071 Specdb::CMs 758072 Specdb::CMs 758073 Specdb::CMs 758074 Specdb::CMs 758075 Specdb::CMs 758076 Specdb::CMs 758077 Specdb::CMs 758078 Specdb::CMs 758079 Specdb::CMs 758080 Specdb::CMs 758081 Specdb::CMs 758082 Specdb::CMs 758083 Specdb::CMs 758084 Specdb::CMs 758085 Specdb::CMs 758086 Specdb::CMs 758087 Specdb::CMs 758088 Specdb::CMs 758089 Specdb::CMs 758090 Specdb::CMs 758091 Specdb::CMs 758092 Specdb::CMs 758093 HMDB30566 #<Reference:0x000055ce31a88298>