1.0 2010-04-08 22:11:02 UTC 2019-11-26 03:09:25 UTC FDB014017 (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] Constituent of Cyclanthera pedata (achoccha). (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] is found in fruits. (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-O-[b-D-glucosyl-(1->6)-b-D-glucoside] C42H70O16 830.9956 830.466386192 13-hydroxy-1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one 13-hydroxy-1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one 178062-94-7 CC(C)(O)CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C42H70O16/c1-37(2,53)14-13-25(45)42(8,54)34-21(44)15-39(5)24-11-9-19-20(41(24,7)26(46)16-40(34,39)6)10-12-27(38(19,3)4)58-36-33(52)31(50)29(48)23(57-36)18-55-35-32(51)30(49)28(47)22(17-43)56-35/h9,20-25,27-36,43-45,47-54H,10-18H2,1-8H3 RLSXWJUYUFUJLU-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 Cucurbitacins Cyclic alcohols and derivatives Delta-5-steroids Disaccharides Hydrocarbon derivatives Ketones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Triterpenoids 11-oxosteroid 16-hydroxysteroid 20-hydroxysteroid 22-hydroxysteroid 25-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cucurbitacin glycoside skeleton Cucurbitacin skeleton Cyclic alcohol Delta-5-steroid Disaccharide Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketone O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Tertiary alcohol Triterpenoid logp 0.64 ALOGPS logs -2.99 ALOGPS solubility 8.55e-01 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 11.9 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 13-hydroxy-1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one ChemAxon average_mass 830.9956 ChemAxon mono_mass 830.466386192 ChemAxon smiles CC(C)(O)CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C ChemAxon formula C42H70O16 ChemAxon inchi InChI=1S/C42H70O16/c1-37(2,53)14-13-25(45)42(8,54)34-21(44)15-39(5)24-11-9-19-20(41(24,7)26(46)16-40(34,39)6)10-12-27(38(19,3)4)58-36-33(52)31(50)29(48)23(57-36)18-55-35-32(51)30(49)28(47)22(17-43)56-35/h9,20-25,27-36,43-45,47-54H,10-18H2,1-8H3 ChemAxon inchikey RLSXWJUYUFUJLU-UHFFFAOYSA-N ChemAxon polar_surface_area 276.52 ChemAxon refractivity 205.93 ChemAxon polarizability 89.46 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8375 Specdb::MsMs 8376 Specdb::MsMs 8377 Specdb::MsMs 15047 Specdb::MsMs 15048 Specdb::MsMs 15049 Specdb::MsMs 2348717 Specdb::MsMs 2348718 Specdb::MsMs 2348719 Specdb::MsMs 2586475 Specdb::MsMs 2586476 Specdb::MsMs 2586477 Specdb::NmrOneD 130998 Specdb::NmrOneD 130999 Specdb::NmrOneD 131000 Specdb::NmrOneD 131001 Specdb::NmrOneD 131002 Specdb::NmrOneD 131003 Specdb::NmrOneD 131004 Specdb::NmrOneD 131005 Specdb::NmrOneD 131006 Specdb::NmrOneD 131007 Specdb::NmrOneD 131008 Specdb::NmrOneD 131009 Specdb::NmrOneD 131010 Specdb::NmrOneD 131011 Specdb::NmrOneD 131012 Specdb::NmrOneD 131013 Specdb::NmrOneD 131014 Specdb::NmrOneD 131015 Specdb::NmrOneD 131016 Specdb::NmrOneD 131017 HMDB35345 #<Reference:0x000055ce31f80c28> Fruits Unknown generic