1.0 2010-04-08 22:09:55 UTC 2019-11-26 03:05:51 UTC FDB011974 Agavasaponin C' From the famine food Agave americana. Agavasaponin C' is found in green vegetables. Agavasaponin C' Agavesaponin C' Agaveside C' Agavoside C' C50H80O23 1049.1564 1048.509038866 16'-({5-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)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-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)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 58546-17-1 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-39(62)36(59)41(29(15-52)68-45)70-46-40(63)37(60)42(30(16-53)69-46)71-47-43(35(58)34(57)28(14-51)67-47)72-44-38(61)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3 WJBORTPOEMQYQL-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 -0.44 ALOGPS logs -2.75 ALOGPS solubility 1.86e+00 g/l ALOGPS melting_point Mp 200-204° logp -1.8 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 16'-({5-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)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 1049.1564 ChemAxon mono_mass 1048.509038866 ChemAxon smiles CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 ChemAxon formula C50H80O23 ChemAxon inchi InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-39(62)36(59)41(29(15-52)68-45)70-46-40(63)37(60)42(30(16-53)69-46)71-47-43(35(58)34(57)28(14-51)67-47)72-44-38(61)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3 ChemAxon inchikey WJBORTPOEMQYQL-UHFFFAOYSA-N ChemAxon polar_surface_area 352.13 ChemAxon refractivity 243.8 ChemAxon polarizability 109.59 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 23 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 42708 Specdb::MsMs 42709 Specdb::MsMs 42710 Specdb::MsMs 147189 Specdb::MsMs 147190 Specdb::MsMs 147191 Specdb::MsMs 2456862 Specdb::MsMs 2456863 Specdb::MsMs 2456864 Specdb::MsMs 2481385 Specdb::MsMs 2481386 Specdb::MsMs 2481387 Specdb::NmrOneD 122978 Specdb::NmrOneD 122979 Specdb::NmrOneD 122980 Specdb::NmrOneD 122981 Specdb::NmrOneD 122982 Specdb::NmrOneD 122983 Specdb::NmrOneD 122984 Specdb::NmrOneD 122985 Specdb::NmrOneD 122986 Specdb::NmrOneD 122987 Specdb::NmrOneD 122988 Specdb::NmrOneD 122989 Specdb::NmrOneD 122990 Specdb::NmrOneD 122991 Specdb::NmrOneD 122992 Specdb::NmrOneD 122993 Specdb::NmrOneD 122994 Specdb::NmrOneD 122995 Specdb::NmrOneD 122996 Specdb::NmrOneD 122997 HMDB33811 #<Reference:0x000055ce324e9660> Green vegetables Unknown generic