1.0 2010-04-08 22:09:42 UTC 2019-11-26 03:05:04 UTC FDB011543 Desglucodesrhamnoparillin Isolated from rhizomes of Mexican sarsaparilla (Smilax aristolochiaefolia). Desglucodesrhamnoparillin is found in herbs and spices. Desglucodesrhamnoparillin C39H64O13 740.9177 740.434692134 2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 96351-58-5 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C39H64O13/c1-18-7-12-39(48-16-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)49-36-34(46)32(44)30(42)27(51-36)17-47-35-33(45)31(43)29(41)26(15-40)50-35/h18-36,40-46H,5-17H2,1-4H3 XERVTTUAMKCJIM-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Steroidal saponins Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds Disaccharides Hydrocarbon derivatives Ketals O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Disaccharide Glycosyl compound Hydrocarbon derivative Ketal O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp 1.76 ALOGPS logs -3.87 ALOGPS solubility 1.00e-01 g/l ALOGPS melting_point Mp ca. 250-265° logp 1.79 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol ChemAxon average_mass 740.9177 ChemAxon mono_mass 740.434692134 ChemAxon smiles CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC11CCC(C)CO1 ChemAxon formula C39H64O13 ChemAxon inchi InChI=1S/C39H64O13/c1-18-7-12-39(48-16-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)49-36-34(46)32(44)30(42)27(51-36)17-47-35-33(45)31(43)29(41)26(15-40)50-35/h18-36,40-46H,5-17H2,1-4H3 ChemAxon inchikey XERVTTUAMKCJIM-UHFFFAOYSA-N ChemAxon polar_surface_area 196.99 ChemAxon refractivity 184.24 ChemAxon polarizability 82.53 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11042 Specdb::MsMs 11043 Specdb::MsMs 11044 Specdb::MsMs 17714 Specdb::MsMs 17715 Specdb::MsMs 17716 Specdb::MsMs 2662258 Specdb::MsMs 2662259 Specdb::MsMs 2662260 Specdb::MsMs 3020451 Specdb::MsMs 3020452 Specdb::MsMs 3020453 Specdb::CMs 771605 Specdb::CMs 771606 Specdb::CMs 771607 Specdb::CMs 771608 Specdb::CMs 771609 Specdb::CMs 771610 Specdb::CMs 771611 Specdb::CMs 771612 Specdb::CMs 771613 Specdb::CMs 771614 Specdb::CMs 771615 Specdb::CMs 771616 Specdb::CMs 771617 Specdb::CMs 771618 Specdb::CMs 771619 Specdb::CMs 771620 Specdb::CMs 771621 Specdb::CMs 771622 Specdb::CMs 771623 Specdb::CMs 771624 Specdb::CMs 771625 Specdb::CMs 771626 Specdb::CMs 771627 Specdb::CMs 771628 Specdb::CMs 771629 HMDB33493 #<Reference:0x000055ce30551e10> Herbs and Spices Unknown generic