(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C258H332N8O111S — CID 158797040

IUPAC(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)C(=O)Nc1ccc(Oc2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)cc1.CCC(=O)c1cc(C(=O)CC)cc(-c2cccc(C3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)c1.CNC(=O)c1ccc(-c2cccc(C3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)cc1.CS(=O)(=O)c1ccc(-c2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)cc1.Cc1cc(C)cc(Oc2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)c1.Cc1nnc(-c2ccc(Oc3cccc(C4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)c3)cc2)o1.Cn1cnc2ccc(-c3cccc([C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)C4O)c3)cc21.OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](c3cccc(-c4cncnc4)c3)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)OC(c3cccc(C4CCCCC4)c3)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)OC(c3cccc(Oc4ccccc4)c3)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H38O12.C28H37NO12.C27H32N2O12.C26H32N2O10.C26H33NO11.C26H34O11.C25H32O12S.C24H30O11.C24H36O10.C22H28N2O10/c1-3-19(33)17-9-16(10-18(11-17)20(34)4-2)14-6-5-7-15(8-14)28-27(39)29(24(36)22(13-32)40-28)42-30-26(38)25(37)23(35)21(12-31)41-30;1-13(2)27(37)29-15-6-8-16(9-7-15)38-17-5-3-4-14(10-17)25-24(36)26(21(33)19(12-31)39-25)41-28-23(35)22(34)20(32)18(11-30)40-28;1-12-28-29-26(37-12)13-5-7-15(8-6-13)38-16-4-2-3-14(9-16)24-23(36)25(20(33)18(11-31)39-24)41-27-22(35)21(34)19(32)17(10-30)40-27;1-28-11-27-15-6-5-13(8-16(15)28)12-3-2-4-14(7-12)24-23(35)25(20(32)18(10-30)36-24)38-26-22(34)21(33)19(31)17(9-29)37-26;1-27-25(35)13-7-5-12(6-8-13)14-3-2-4-15(9-14)23-22(34)24(19(31)17(11-29)36-23)38-26-21(33)20(32)18(30)16(10-28)37-26;1-12-6-13(2)8-16(7-12)34-15-5-3-4-14(9-15)24-23(33)25(20(30)18(11-28)35-24)37-26-22(32)21(31)19(29)17(10-27)36-26;1-38(33,34)15-7-5-12(6-8-15)13-3-2-4-14(9-13)23-22(32)24(19(29)17(11-27)35-23)37-25-21(31)20(30)18(28)16(10-26)36-25;25-10-15-17(27)19(29)20(30)24(34-15)35-23-18(28)16(11-26)33-22(21(23)31)12-5-4-8-14(9-12)32-13-6-2-1-3-7-13;25-10-15-17(27)19(29)20(30)24(33-15)34-23-18(28)16(11-26)32-22(21(23)31)14-8-4-7-13(9-14)12-5-2-1-3-6-12;25-7-13-15(27)17(29)18(30)22(33-13)34-21-16(28)14(8-26)32-20(19(21)31)11-3-1-2-10(4-11)12-5-23-9-24-6-12/h5-11,21-32,35-39H,3-4,12-13H2,1-2H3;3-10,13,18-26,28,30-36H,11-12H2,1-2H3,(H,29,37);2-9,17-25,27,30-36H,10-11H2,1H3;2-8,11,17-26,29-35H,9-10H2,1H3;2-9,16-24,26,28-34H,10-11H2,1H3,(H,27,35);3-9,17-33H,10-11H2,1-2H3;2-9,16-32H,10-11H2,1H3;1-9,15-31H,10-11H2;4,7-9,12,15-31H,1-3,5-6,10-11H2;1-6,9,13-22,25-31H,7-8H2/t21-,22-,23-,24-,25+,26+,27-,28?,29+,30-;18-,19-,20-,21-,22+,23+,24-,25-,26+,28-;17-,18-,19-,20-,21+,22+,23-,24?,25+,27-;17-,18-,19-,20-,21+,22+,23?,24-,25+,26-;16-,17-,18-,19-,20+,21+,22-,23?,24+,26-;17-,18-,19-,20-,21+,22+,23-,24-,25+,26-;16-,17-,18-,19-,20+,21+,22-,23-,24+,25-;2*15-,16-,17-,18-,19+,20+,21-,22?,23+,24-;13-,14-,15-,16-,17+,18+,19-,20-,21+,22-/m1111111111/s1
InChIKeyISZKDUSHDZFBPE-RMDVUBGJSA-N
MW5353.51 g/mol
LogP-12.00
Rot. Bonds73

About (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 158797040) has the molecular formula C258H332N8O111S and a molecular weight of 5353.51 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID158797040
Molecular FormulaC258H332N8O111S
Molecular Weight5353.51 g/mol
Exact Mass5350.03
IUPAC Name(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)C(=O)Nc1ccc(Oc2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)cc1.CCC(=O)c1cc(C(=O)CC)cc(-c2cccc(C3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)c1.CNC(=O)c1ccc(-c2cccc(C3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)cc1.CS(=O)(=O)c1ccc(-c2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)cc1.Cc1cc(C)cc(Oc2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)c1.Cc1nnc(-c2ccc(Oc3cccc(C4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)c3)cc2)o1.Cn1cnc2ccc(-c3cccc([C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)C4O)c3)cc21.OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](c3cccc(-c4cncnc4)c3)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)OC(c3cccc(C4CCCCC4)c3)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)OC(c3cccc(Oc4ccccc4)c3)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H38O12.C28H37NO12.C27H32N2O12.C26H32N2O10.C26H33NO11.C26H34O11.C25H32O12S.C24H30O11.C24H36O10.C22H28N2O10/c1-3-19(33)17-9-16(10-18(11-17)20(34)4-2)14-6-5-7-15(8-14)28-27(39)29(24(36)22(13-32)40-28)42-30-26(38)25(37)23(35)21(12-31)41-30;1-13(2)27(37)29-15-6-8-16(9-7-15)38-17-5-3-4-14(10-17)25-24(36)26(21(33)19(12-31)39-25)41-28-23(35)22(34)20(32)18(11-30)40-28;1-12-28-29-26(37-12)13-5-7-15(8-6-13)38-16-4-2-3-14(9-16)24-23(36)25(20(33)18(11-31)39-24)41-27-22(35)21(34)19(32)17(10-30)40-27;1-28-11-27-15-6-5-13(8-16(15)28)12-3-2-4-14(7-12)24-23(35)25(20(32)18(10-30)36-24)38-26-22(34)21(33)19(31)17(9-29)37-26;1-27-25(35)13-7-5-12(6-8-13)14-3-2-4-15(9-14)23-22(34)24(19(31)17(11-29)36-23)38-26-21(33)20(32)18(30)16(10-28)37-26;1-12-6-13(2)8-16(7-12)34-15-5-3-4-14(9-15)24-23(33)25(20(30)18(11-28)35-24)37-26-22(32)21(31)19(29)17(10-27)36-26;1-38(33,34)15-7-5-12(6-8-15)13-3-2-4-14(9-13)23-22(32)24(19(29)17(11-27)35-23)37-25-21(31)20(30)18(28)16(10-26)36-25;25-10-15-17(27)19(29)20(30)24(34-15)35-23-18(28)16(11-26)33-22(21(23)31)12-5-4-8-14(9-12)32-13-6-2-1-3-7-13;25-10-15-17(27)19(29)20(30)24(33-15)34-23-18(28)16(11-26)32-22(21(23)31)14-8-4-7-13(9-14)12-5-2-1-3-6-12;25-7-13-15(27)17(29)18(30)22(33-13)34-21-16(28)14(8-26)32-20(19(21)31)11-3-1-2-10(4-11)12-5-23-9-24-6-12/h5-11,21-32,35-39H,3-4,12-13H2,1-2H3;3-10,13,18-26,28,30-36H,11-12H2,1-2H3,(H,29,37);2-9,17-25,27,30-36H,10-11H2,1H3;2-8,11,17-26,29-35H,9-10H2,1H3;2-9,16-24,26,28-34H,10-11H2,1H3,(H,27,35);3-9,17-33H,10-11H2,1-2H3;2-9,16-32H,10-11H2,1H3;1-9,15-31H,10-11H2;4,7-9,12,15-31H,1-3,5-6,10-11H2;1-6,9,13-22,25-31H,7-8H2/t21-,22-,23-,24-,25+,26+,27-,28?,29+,30-;18-,19-,20-,21-,22+,23+,24-,25-,26+,28-;17-,18-,19-,20-,21+,22+,23-,24?,25+,27-;17-,18-,19-,20-,21+,22+,23?,24-,25+,26-;16-,17-,18-,19-,20+,21+,22-,23?,24+,26-;17-,18-,19-,20-,21+,22+,23-,24-,25+,26-;16-,17-,18-,19-,20+,21+,22-,23-,24+,25-;2*15-,16-,17-,18-,19+,20+,21-,22?,23+,24-;13-,14-,15-,16-,17+,18+,19-,20-,21+,22-/m1111111111/s1
InChIKeyISZKDUSHDZFBPE-RMDVUBGJSA-N
XLogP-12.00
TPSA1938.92 Ų
H-Bond Donors72
H-Bond Acceptors117
Rotatable Bonds73
Heavy Atoms378
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005353.51
LogP ≤ 5-12.00
H-Bond Donors ≤ 572
H-Bond Acceptors ≤ 10117

Analyze (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 158797040) is (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)C(=O)Nc1ccc(Oc2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)cc1.CCC(=O)c1cc(C(=O)CC)cc(-c2cccc(C3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)c1.CNC(=O)c1ccc(-c2cccc(C3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)cc1.CS(=O)(=O)c1ccc(-c2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)cc1.Cc1cc(C)cc(Oc2cccc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)c1.Cc1nnc(-c2ccc(Oc3cccc(C4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)c3)cc2)o1.Cn1cnc2ccc(-c3cccc([C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)C4O)c3)cc21.OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](c3cccc(-c4cncnc4)c3)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)OC(c3cccc(C4CCCCC4)c3)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)OC(c3cccc(Oc4ccccc4)c3)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ISZKDUSHDZFBPE-RMDVUBGJSA-N. The full InChI is InChI=1S/C30H38O12.C28H37NO12.C27H32N2O12.C26H32N2O10.C26H33NO11.C26H34O11.C25H32O12S.C24H30O11.C24H36O10.C22H28N2O10/c1-3-19(33)17-9-16(10-18(11-17)20(34)4-2)14-6-5-7-15(8-14)28-27(39)29(24(36)22(13-32)40-28)42-30-26(38)25(37)23(35)21(12-31)41-30;1-13(2)27(37)29-15-6-8-16(9-7-15)38-17-5-3-4-14(10-17)25-24(36)26(21(33)19(12-31)39-25)41-28-23(35)22(34)20(32)18(11-30)40-28;1-12-28-29-26(37-12)13-5-7-15(8-6-13)38-16-4-2-3-14(9-16)24-23(36)25(20(33)18(11-31)39-24)41-27-22(35)21(34)19(32)17(10-30)40-27;1-28-11-27-15-6-5-13(8-16(15)28)12-3-2-4-14(7-12)24-23(35)25(20(32)18(10-30)36-24)38-26-22(34)21(33)19(31)17(9-29)37-26;1-27-25(35)13-7-5-12(6-8-13)14-3-2-4-15(9-14)23-22(34)24(19(31)17(11-29)36-23)38-26-21(33)20(32)18(30)16(10-28)37-26;1-12-6-13(2)8-16(7-12)34-15-5-3-4-14(9-15)24-23(33)25(20(30)18(11-28)35-24)37-26-22(32)21(31)19(29)17(10-27)36-26;1-38(33,34)15-7-5-12(6-8-15)13-3-2-4-14(9-13)23-22(32)24(19(29)17(11-27)35-23)37-25-21(31)20(30)18(28)16(10-26)36-25;25-10-15-17(27)19(29)20(30)24(34-15)35-23-18(28)16(11-26)33-22(21(23)31)12-5-4-8-14(9-12)32-13-6-2-1-3-7-13;25-10-15-17(27)19(29)20(30)24(33-15)34-23-18(28)16(11-26)32-22(21(23)31)14-8-4-7-13(9-14)12-5-2-1-3-6-12;25-7-13-15(27)17(29)18(30)22(33-13)34-21-16(28)14(8-26)32-20(19(21)31)11-3-1-2-10(4-11)12-5-23-9-24-6-12/h5-11,21-32,35-39H,3-4,12-13H2,1-2H3;3-10,13,18-26,28,30-36H,11-12H2,1-2H3,(H,29,37);2-9,17-25,27,30-36H,10-11H2,1H3;2-8,11,17-26,29-35H,9-10H2,1H3;2-9,16-24,26,28-34H,10-11H2,1H3,(H,27,35);3-9,17-33H,10-11H2,1-2H3;2-9,16-32H,10-11H2,1H3;1-9,15-31H,10-11H2;4,7-9,12,15-31H,1-3,5-6,10-11H2;1-6,9,13-22,25-31H,7-8H2/t21-,22-,23-,24-,25+,26+,27-,28?,29+,30-;18-,19-,20-,21-,22+,23+,24-,25-,26+,28-;17-,18-,19-,20-,21+,22+,23-,24?,25+,27-;17-,18-,19-,20-,21+,22+,23?,24-,25+,26-;16-,17-,18-,19-,20+,21+,22-,23?,24+,26-;17-,18-,19-,20-,21+,22+,23-,24-,25+,26-;16-,17-,18-,19-,20+,21+,22-,23-,24+,25-;2*15-,16-,17-,18-,19+,20+,21-,22?,23+,24-;13-,14-,15-,16-,17+,18+,19-,20-,21+,22-/m1111111111/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 5353.51 g/mol, XLogP of -12.00, 73 rotatable bonds, 72 hydrogen bond donors, and 117 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-(3-cyclohexylphenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(3-methylbenzimidazol-5-yl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-(4-methylsulfonylphenyl)phenyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenoxyphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-pyrimidin-5-ylphenyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenoxy]phenyl]-2-methylpropanamide;4-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-N-methylbenzamide;1-[3-[3-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-5-propanoylphenyl]propan-1-one;(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-2-[3-(3,5-dimethylphenoxy)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 158797040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).