1.0 2010-04-08 22:11:41 UTC 2018-05-29 01:17:13 UTC FDB015164 Schidigerasaponin E1 Constituent of Yucca schidigera (Mojave yucca) Schidigerasaponin E1 C44H70O18 887.0158 886.456215436 16'-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one 16'-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one 266998-23-6 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h18-28,30-41,45-47,49-54H,5-17H2,1-4H3 AADIIQJBIMAADJ-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 Hydrocarbon derivatives Ketals Ketones O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Oxosteroids Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids 12-oxosteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Glycosyl compound Hydrocarbon derivative Ketal Ketone O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp -0.05 ALOGPS logs -3.10 ALOGPS solubility 7.04e-01 g/l ALOGPS logp -0.017 ChemAxon pka_strongest_acidic 11.89 ChemAxon pka_strongest_basic -3 ChemAxon iupac 16'-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one ChemAxon average_mass 887.0158 ChemAxon mono_mass 886.456215436 ChemAxon smiles CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 ChemAxon formula C44H70O18 ChemAxon inchi InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h18-28,30-41,45-47,49-54H,5-17H2,1-4H3 ChemAxon inchikey AADIIQJBIMAADJ-UHFFFAOYSA-N ChemAxon polar_surface_area 272.98 ChemAxon refractivity 211.39 ChemAxon polarizability 94.59 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 18 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 66126 Specdb::MsMs 66127 Specdb::MsMs 66128 Specdb::MsMs 123615 Specdb::MsMs 123616 Specdb::MsMs 123617 Specdb::MsMs 2787271 Specdb::MsMs 2787272 Specdb::MsMs 2787273 Specdb::MsMs 2919158 Specdb::MsMs 2919159 Specdb::MsMs 2919160 Specdb::NmrOneD 135138 Specdb::NmrOneD 135139 Specdb::NmrOneD 135140 Specdb::NmrOneD 135141 Specdb::NmrOneD 135142 Specdb::NmrOneD 135143 Specdb::NmrOneD 135144 Specdb::NmrOneD 135145 Specdb::NmrOneD 135146 Specdb::NmrOneD 135147 Specdb::NmrOneD 135148 Specdb::NmrOneD 135149 Specdb::NmrOneD 135150 Specdb::NmrOneD 135151 Specdb::NmrOneD 135152 Specdb::NmrOneD 135153 Specdb::NmrOneD 135154 Specdb::NmrOneD 135155 Specdb::NmrOneD 135156 Specdb::NmrOneD 135157 HMDB36297 #<Reference:0x000055ce332c6120>