1.0 2010-04-08 22:10:07 UTC 2018-05-28 23:35:58 UTC FDB012343 Canesceol Isolated from Convallaria majalis. Convallaria majalis is banned by the FDA from food use in the USA. Canesceol C29H44O11 568.6531 568.28836225 4-[7,11,17-trihydroxy-2-(hydroxymethyl)-15-methyl-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-(hydroxymethyl)-15-methyl-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 82228-15-7 CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O InChI=1S/C29H44O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,14,16-19,21-25,30-31,33-37H,3-8,10-13H2,1-2H3 BUGNRCRUPAIYMD-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 Primary alcohols Secondary alcohols Steroidal glycosides Tertiary alcohols 11-hydroxysteroid 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 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 Primary alcohol Secondary alcohol Steroidal glycoside Tertiary alcohol logp -1.23 ALOGPS logs -2.44 ALOGPS solubility 2.05e+00 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 7.18 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 4-[7,11,17-trihydroxy-2-(hydroxymethyl)-15-methyl-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 568.6531 ChemAxon mono_mass 568.28836225 ChemAxon smiles CC1OC(OC2CCC3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O ChemAxon formula C29H44O11 ChemAxon inchi InChI=1S/C29H44O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,14,16-19,21-25,30-31,33-37H,3-8,10-13H2,1-2H3 ChemAxon inchikey BUGNRCRUPAIYMD-UHFFFAOYSA-N ChemAxon polar_surface_area 186.37 ChemAxon refractivity 139.36 ChemAxon polarizability 60.4 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 64890 Specdb::MsMs 64891 Specdb::MsMs 64892 Specdb::MsMs 122172 Specdb::MsMs 122173 Specdb::MsMs 122174 Specdb::MsMs 2820600 Specdb::MsMs 2820601 Specdb::MsMs 2820602 Specdb::MsMs 2858417 Specdb::MsMs 2858418 Specdb::MsMs 2858419 Specdb::NmrOneD 124398 Specdb::NmrOneD 124399 Specdb::NmrOneD 124400 Specdb::NmrOneD 124401 Specdb::NmrOneD 124402 Specdb::NmrOneD 124403 Specdb::NmrOneD 124404 Specdb::NmrOneD 124405 Specdb::NmrOneD 124406 Specdb::NmrOneD 124407 Specdb::NmrOneD 124408 Specdb::NmrOneD 124409 Specdb::NmrOneD 124410 Specdb::NmrOneD 124411 Specdb::NmrOneD 124412 Specdb::NmrOneD 124413 Specdb::NmrOneD 124414 Specdb::NmrOneD 124415 Specdb::NmrOneD 124416 Specdb::NmrOneD 124417 Specdb::CMs 11318 Specdb::CMs 43696 Specdb::CMs 282195 Specdb::CMs 365220 Specdb::CMs 365221 Specdb::CMs 365222 Specdb::CMs 365223 Specdb::CMs 365224 Specdb::CMs 365225 Specdb::CMs 365226 Specdb::CMs 365227 Specdb::CMs 365228 Specdb::CMs 365229 Specdb::CMs 365230 Specdb::CMs 365231 Specdb::CMs 365232 Specdb::CMs 365233 Specdb::CMs 365234 Specdb::CMs 365235 Specdb::CMs 365236 Specdb::CMs 365237 Specdb::CMs 365238 Specdb::CMs 365239 Specdb::CMs 365240 Specdb::CMs 365241 HMDB34084 #<Reference:0x000055ce3293d6a8>