1.0 2010-04-08 22:10:27 UTC 2019-11-26 03:07:48 UTC FDB012964 (23R)-Acetoxytomatine Alkaloid from Lycopersicon esculentum (tomato). (23R)-Acetoxytomatine is found in garden tomato (variety). (23R)-23-Acetoxytomatidine 23R-Acetoxytomatine Lycoperoside A C52H85NO23 1092.2242 1091.551238031 (2S,3'R,4S,5'S,6R,7S,9S,12S,13S,16S,18S)-16-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(6R)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(3R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]-3'-yl acetate (2S,3'R,4S,5'S,6R,7S,9S,12S,13S,16S,18S)-16-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(6R)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(3R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]-3'-yl acetate 176181-33-2 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(C)CC1OC(C)=O InChI=1S/C52H85NO23/c1-20-12-33(68-22(3)57)52(53-15-20)21(2)34-29(76-52)14-27-25-7-6-23-13-24(8-10-50(23,4)26(25)9-11-51(27,34)5)69-47-42(66)39(63)43(32(18-56)72-47)73-49-45(75-48-41(65)38(62)36(60)30(16-54)70-48)44(37(61)31(17-55)71-49)74-46-40(64)35(59)28(58)19-67-46/h20-21,23-49,53-56,58-66H,6-19H2,1-5H3 POWISKNFFRUCCW-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 logp -1.8 ChemAxon pka_strongest_acidic 11.78 ChemAxon pka_strongest_basic 8.54 ChemAxon iupac (2S,3'R,4S,5'S,6R,7S,9S,12S,13S,16S,18S)-16-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(6R)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(3R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]-3'-yl acetate ChemAxon average_mass 1092.2242 ChemAxon mono_mass 1091.551238031 ChemAxon smiles CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(C)CC1OC(C)=O ChemAxon formula C52H85NO23 ChemAxon inchi InChI=1S/C52H85NO23/c1-20-12-33(68-22(3)57)52(53-15-20)21(2)34-29(76-52)14-27-25-7-6-23-13-24(8-10-50(23,4)26(25)9-11-51(27,34)5)69-47-42(66)39(63)43(32(18-56)72-47)73-49-45(75-48-41(65)38(62)36(60)30(16-54)70-48)44(37(61)31(17-55)71-49)74-46-40(64)35(59)28(58)19-67-46/h20-21,23-49,53-56,58-66H,6-19H2,1-5H3 ChemAxon inchikey POWISKNFFRUCCW-UHFFFAOYSA-N ChemAxon polar_surface_area 364.16 ChemAxon refractivity 255.19 ChemAxon polarizability 115.59 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 23 ChemAxon donor_count 13 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Garden tomato (var.) Type 1 specific Solanum lycopersicum var. lycopersicum 397755