1.0 2010-04-08 22:15:02 UTC 2018-05-29 01:46:38 UTC FDB020456 Hoduloside IX Constituent of Hovenia dulcis (raisin tree) Hoduloside IX C52H86O22 1063.226 1062.561074436 5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one 5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one 154971-13-8 CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(O)C(O)C1O InChI=1S/C52H86O22/c1-23-33(56)37(60)41(64)45(71-23)74-42-35(58)27(55)20-68-46(42)73-31-13-16-49(6)29(48(31,4)5)12-17-50(7)30(49)11-10-24-32(51(8,66)15-9-14-47(2,3)65)25(53)18-52(24,50)22-70-44-40(63)38(61)36(59)28(72-44)21-69-43-39(62)34(57)26(54)19-67-43/h9,14,23-24,26-46,54-66H,10-13,15-22H2,1-8H3/b14-9+ APVZJAWOWWMSMG-NTEUORMPSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic heteropolycyclic compounds 16-oxosteroids Acetals Cyclic ketones Disaccharides Hydrocarbon derivatives Hydroxysteroids O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Steroidal glycosides Tertiary alcohols 16-oxosteroid 20-hydroxysteroid 25-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cyclic ketone Disaccharide Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketone O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Secondary alcohol Steroid Steroidal glycoside Tertiary alcohol Triterpenoid logp 0.18 ALOGPS logs -3.07 ALOGPS solubility 9.06e-01 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one ChemAxon average_mass 1063.226 ChemAxon mono_mass 1062.561074436 ChemAxon smiles CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(O)C(O)C1O ChemAxon formula C52H86O22 ChemAxon inchi InChI=1S/C52H86O22/c1-23-33(56)37(60)41(64)45(71-23)74-42-35(58)27(55)20-68-46(42)73-31-13-16-49(6)29(48(31,4)5)12-17-50(7)30(49)11-10-24-32(51(8,66)15-9-14-47(2,3)65)25(53)18-52(24,50)22-70-44-40(63)38(61)36(59)28(72-44)21-69-43-39(62)34(57)26(54)19-67-43/h9,14,23-24,26-46,54-66H,10-13,15-22H2,1-8H3/b14-9+ ChemAxon inchikey APVZJAWOWWMSMG-NTEUORMPSA-N ChemAxon polar_surface_area 353.9 ChemAxon refractivity 256.14 ChemAxon polarizability 114.04 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 22 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 42642 Specdb::NmrOneD 42643 Specdb::NmrOneD 42644 Specdb::NmrOneD 42645 Specdb::NmrOneD 42646 Specdb::NmrOneD 42647 Specdb::NmrOneD 42648 Specdb::NmrOneD 42649 Specdb::NmrOneD 42650 Specdb::NmrOneD 42651 Specdb::NmrOneD 42652 Specdb::NmrOneD 42653 Specdb::NmrOneD 42654 Specdb::NmrOneD 42655 Specdb::NmrOneD 42656 Specdb::NmrOneD 42657 Specdb::NmrOneD 42658 Specdb::NmrOneD 42659 Specdb::NmrOneD 42660 Specdb::NmrOneD 42661 Specdb::MsMs 302572 Specdb::MsMs 302573 Specdb::MsMs 302574 Specdb::MsMs 345334 Specdb::MsMs 345335 Specdb::MsMs 345336 Specdb::MsMs 2385425 Specdb::MsMs 2385426 Specdb::MsMs 2385427 Specdb::MsMs 2576337 Specdb::MsMs 2576338 Specdb::MsMs 2576339 HMDB40661 #<Reference:0x000055ce31c732b0>