1.0 2010-04-08 22:05:24 UTC 2018-05-28 22:13:29 UTC FDB002521 Bipindogulomethyloside Isolated from Convallaria majalis. Convallaria majalis is banned by the FDA from food use in the USA. Bipindogulomethyloside C29H44O10 552.6537 552.293447628 4-{7,11,17-trihydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one 4-{7,11,17-trihydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one 53152-43-5 CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3 WRORFDCUNLGVJF-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 11-hydroxysteroids 14-hydroxysteroids Acetals Butenolides Carbonyl compounds Cyclic alcohols and derivatives Enoate esters Hexoses Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Steroidal glycosides Tertiary alcohols 11-hydroxysteroid 14-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 Enoate ester Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxysteroid Lactone Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Secondary alcohol Steroidal glycoside Tertiary alcohol logp -0.42 ALOGPS logs -2.90 ALOGPS solubility 6.94e-01 g/l ALOGPS melting_point Mp 150-153 and 168-170°° logp -0.2 ChemAxon pka_strongest_acidic 7.18 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 4-{7,11,17-trihydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one ChemAxon average_mass 552.6537 ChemAxon mono_mass 552.293447628 ChemAxon smiles CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O ChemAxon formula C29H44O10 ChemAxon inchi InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3 ChemAxon inchikey WRORFDCUNLGVJF-UHFFFAOYSA-N ChemAxon polar_surface_area 166.14 ChemAxon refractivity 137.59 ChemAxon polarizability 59.64 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 10628 Specdb::MsMs 10629 Specdb::MsMs 10630 Specdb::MsMs 11552 Specdb::MsMs 11553 Specdb::MsMs 11554 Specdb::MsMs 17300 Specdb::MsMs 17301 Specdb::MsMs 17302 Specdb::MsMs 18224 Specdb::MsMs 18225 Specdb::MsMs 18226 Specdb::MsMs 2665510 Specdb::MsMs 2665511 Specdb::MsMs 2665512 Specdb::MsMs 3017205 Specdb::MsMs 3017206 Specdb::MsMs 3017207 Specdb::NmrOneD 161989 Specdb::NmrOneD 161990 Specdb::NmrOneD 161991 Specdb::NmrOneD 161992 Specdb::NmrOneD 161993 Specdb::NmrOneD 161994 Specdb::NmrOneD 161995 Specdb::NmrOneD 161996 Specdb::NmrOneD 161997 Specdb::NmrOneD 161998 Specdb::NmrOneD 161999 Specdb::NmrOneD 162000 Specdb::NmrOneD 162001 Specdb::NmrOneD 162002 Specdb::NmrOneD 162003 Specdb::NmrOneD 162004 Specdb::NmrOneD 162005 Specdb::NmrOneD 162006 Specdb::NmrOneD 162007 Specdb::NmrOneD 162008 Specdb::CMs 20802 Specdb::CMs 42037 Specdb::CMs 281787 Specdb::CMs 337165 Specdb::CMs 337166 Specdb::CMs 337167 Specdb::CMs 337168 Specdb::CMs 337169 Specdb::CMs 337170 Specdb::CMs 337171 Specdb::CMs 337172 Specdb::CMs 337173 Specdb::CMs 337174 Specdb::CMs 337175 Specdb::CMs 337176 Specdb::CMs 337177 Specdb::CMs 337178 Specdb::CMs 337179 Specdb::CMs 337180 Specdb::CMs 337181 Specdb::CMs 337182 Specdb::CMs 337183 Specdb::CMs 337184 Specdb::CMs 337185 Specdb::CMs 337186 HMDB30623 #<Reference:0x000055ce32385f58>