1.0 2010-04-08 22:11:02 UTC 2019-11-26 03:09:25 UTC FDB014018 (3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside Constituent of Cyclanthera pedata (achoccha). (3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside is found in fruits. (3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside (3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-O-b-D-glucopyranoside (3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-O-b-D-glucoside C38H62O12 710.8917 710.424127448 5,6-dihydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-17-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2-methylheptan-2-yl acetate 5,6-dihydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-17-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2-methylheptan-2-yl acetate 178062-95-8 CC(=O)OC(C)(C)CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C38H62O12/c1-19(40)50-33(2,3)15-14-25(42)38(9,47)31-22(41)16-35(6)24-12-10-20-21(37(24,8)26(43)17-36(31,35)7)11-13-27(34(20,4)5)49-32-30(46)29(45)28(44)23(18-39)48-32/h10,21-25,27-32,39,41-42,44-47H,11-18H2,1-9H3 MLRANCIIGOHULD-UHFFFAOYSA-N belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Cucurbitacin glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 11-oxosteroids 16-hydroxysteroids Acetals Carboxylic acid esters Cucurbitacins Cyclic alcohols and derivatives Delta-5-steroids Hexoses Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroid esters Tertiary alcohols Triterpenoids 11-oxosteroid 16-hydroxysteroid 20-hydroxysteroid 22-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cucurbitacin glycoside skeleton Cucurbitacin skeleton Cyclic alcohol Delta-5-steroid Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxysteroid Ketone Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Steroid ester Tertiary alcohol Triterpenoid logp 2.54 ALOGPS logs -3.78 ALOGPS solubility 1.19e-01 g/l ALOGPS logp 0.95 ChemAxon pka_strongest_acidic 12.19 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 5,6-dihydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-17-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2-methylheptan-2-yl acetate ChemAxon average_mass 710.8917 ChemAxon mono_mass 710.424127448 ChemAxon smiles CC(=O)OC(C)(C)CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C ChemAxon formula C38H62O12 ChemAxon inchi InChI=1S/C38H62O12/c1-19(40)50-33(2,3)15-14-25(42)38(9,47)31-22(41)16-35(6)24-12-10-20-21(37(24,8)26(43)17-36(31,35)7)11-13-27(34(20,4)5)49-32-30(46)29(45)28(44)23(18-39)48-32/h10,21-25,27-32,39,41-42,44-47H,11-18H2,1-9H3 ChemAxon inchikey MLRANCIIGOHULD-UHFFFAOYSA-N ChemAxon polar_surface_area 203.44 ChemAxon refractivity 182.67 ChemAxon polarizability 77.78 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 74817 Specdb::MsMs 74818 Specdb::MsMs 74819 Specdb::MsMs 134310 Specdb::MsMs 134311 Specdb::MsMs 134312 Specdb::MsMs 2677575 Specdb::MsMs 2677576 Specdb::MsMs 2677577 Specdb::MsMs 3030674 Specdb::MsMs 3030675 Specdb::MsMs 3030676 Specdb::CMs 754858 Specdb::CMs 754859 Specdb::CMs 754860 Specdb::CMs 754861 Specdb::CMs 754862 Specdb::CMs 754863 Specdb::CMs 754864 Specdb::CMs 754865 Specdb::CMs 754866 Specdb::CMs 754867 Specdb::CMs 754868 Specdb::CMs 754869 Specdb::CMs 754870 Specdb::CMs 754871 Specdb::CMs 754872 Specdb::CMs 754873 Specdb::CMs 754874 Specdb::CMs 754875 Specdb::CMs 754876 Specdb::CMs 754877 Specdb::CMs 754878 Specdb::CMs 754879 Specdb::CMs 754880 Specdb::CMs 754881 Specdb::CMs 754882 HMDB35346 #<Reference:0x000055ce307c7e60> Fruits Unknown generic