Question 1

What is the IUPAC name of [(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R)-5-azido-3-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;dodecakis(carbon dioxide);[(3S,4R,6R)-3-[(2S,4S,5R)-5-hydroxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate?

Accepted Answer

The IUPAC name of [(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R)-5-azido-3-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;dodecakis(carbon dioxide);[(3S,4R,6R)-3-[(2S,4S,5R)-5-hydroxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate (CID 158676536) is [(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R)-5-azido-3-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;dodecakis(carbon dioxide);[(3S,4R,6R)-3-[(2S,4S,5R)-5-hydroxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate.

Question 2

What is the SMILES notation for [(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R)-5-azido-3-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;dodecakis(carbon dioxide);[(3S,4R,6R)-3-[(2S,4S,5R)-5-hydroxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate?

Accepted Answer

The canonical SMILES for [(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R)-5-azido-3-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;dodecakis(carbon dioxide);[(3S,4R,6R)-3-[(2S,4S,5R)-5-hydroxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate is CO[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@@H](O)[C@@H](OCc3ccccc3)C2C)[C@H](C)C1C.CO[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@@H]3OC(COC(C)=O)[C@@H](O[C@@H]4OC(Cc5ccccc5)[C@H](O[C@@H]5OC(COC(C)=O)[C@@H](O[C@@H]6OC(Cc7ccccc7)[C@@H](O)[C@@H](OCc7ccccc7)C6C)[C@H](C)C5N=[N+]=[N-])[C@@H](OCc5ccccc5)C4C)[C@H](C)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)C2C)[C@H](C)C1C.CO[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC(COC(C)=O)[C@@H](O[C@@H]4OC(Cc5ccccc5)[C@@H](C)[C@@H](OCc5ccccc5)C4C)[C@H](C)C3N=[N+]=[N-])C(OCc3ccccc3)C2C)[C@H](C)C1C.CO[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC(COC(C)=O)[C@@H](O[C@@H]4OC(Cc5ccccc5)[C@@H](O)[C@@H](OCc5ccccc5)C4C)[C@H](C)C3N=[N+]=[N-])C(OCc3ccccc3)C2C)[C@H](C)C1C.CO[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC(COC(C)=O)[C@@H](O[C@@H]4OC(Cc5ccccc5)[C@@H](O[C@H]5OC(COC(C)=O)[C@@H](O[C@@H]6OC(Cc7ccccc7)[C@@H](C)[C@@H](OCc7ccccc7)C6C)[C@H](C)C5N=[N+]=[N-])[C@@H](OCc5ccccc5)C4C)[C@H](C)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)C2C)[C@H](C)C1C.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[H]/N=C(/OC1OC(COC(C)=O)[C@@H](O[C@@H]2OC(Cc3ccccc3)[C@@H](C)[C@@H](OCc3ccccc3)C2C)[C@H](C)C1N=[N+]=[N-])C(Cl)(Cl)Cl.

Question 3

What is the InChIKey of [(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R)-5-azido-3-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;dodecakis(carbon dioxide);[(3S,4R,6R)-3-[(2S,4S,5R)-5-hydroxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate?

Accepted Answer

The InChIKey is IEPAGKHELIQXIR-RIEQJIINSA-N. The full InChI is InChI=1S/C84H110N6O21.C83H108N6O22.C55H75N3O14.C54H73N3O15.C32H39Cl3N4O7.C25H38O8.12CO2/c1-47-48(2)79(94-13)104-66(44-95-56(10)91)72(47)107-80-53(7)75(99-42-62-35-25-17-26-36-62)77(55(9)101-80)110-83-69(87-89-85)50(4)74(67(105-83)45-96-57(11)92)109-82-54(8)76(100-43-63-37-27-18-28-38-63)78(65(103-82)40-60-31-21-15-22-32-60)111-84-70(88-90-86)51(5)73(68(106-84)46-97-58(12)93)108-81-52(6)71(98-41-61-33-23-16-24-34-61)49(3)64(102-81)39-59-29-19-14-20-30-59;1-46-47(2)78(94-12)104-64(43-95-54(9)90)70(46)107-79-51(6)74(99-41-60-34-24-16-25-35-60)76(53(8)101-79)110-82-67(86-88-84)48(3)72(65(105-82)44-96-55(10)91)109-81-52(7)75(100-42-61-36-26-17-27-37-61)77(63(103-81)39-58-30-20-14-21-31-58)111-83-68(87-89-85)49(4)71(66(106-83)45-97-56(11)92)108-80-50(5)73(98-40-59-32-22-15-23-33-59)69(93)62(102-80)38-57-28-18-13-19-29-57;1-31-32(2)52(61-10)68-44(29-62-38(8)59)48(31)70-53-36(6)50(65-28-42-24-18-13-19-25-42)51(37(7)66-53)72-55-46(57-58-56)34(4)49(45(69-55)30-63-39(9)60)71-54-35(5)47(64-27-41-22-16-12-17-23-41)33(3)43(67-54)26-40-20-14-11-15-21-40;1-30-31(2)51(61-9)68-42(28-62-36(7)58)46(30)70-52-34(5)49(65-27-40-23-17-12-18-24-40)50(35(6)66-52)72-54-44(56-57-55)32(3)47(43(69-54)29-63-37(8)59)71-53-33(4)48(64-26-39-21-15-11-16-22-39)45(60)41(67-53)25-38-19-13-10-14-20-38;1-18-24(15-22-11-7-5-8-12-22)43-29(20(3)27(18)42-16-23-13-9-6-10-14-23)45-28-19(2)26(38-39-37)30(46-31(36)32(33,34)35)44-25(28)17-41-21(4)40;1-14-15(2)24(28-6)32-20(13-29-18(5)26)22(14)33-25-16(3)23(21(27)17(4)31-25)30-12-19-10-8-7-9-11-19;12*2-1-3/h14-38,47-55,64-84H,39-46H2,1-13H3;13-37,46-53,62-83,93H,38-45H2,1-12H3;11-25,31-37,43-55H,26-30H2,1-10H3;10-24,30-35,41-54,60H,25-29H2,1-9H3;5-14,18-20,24-30,36H,15-17H2,1-4H3;7-11,14-17,20-25,27H,12-13H2,1-6H3;;;;;;;;;;;;/b;;;;36-31+;;;;;;;;;;;;;/t47-,48?,49-,50-,51-,52?,53?,54?,55?,64?,65?,66?,67?,68?,69?,70?,71-,72+,73+,74+,75+,76+,77+,78-,79-,80+,81+,82+,83+,84-;46-,47?,48-,49-,50?,51?,52?,53?,62?,63?,64?,65?,66?,67?,68?,69-,70+,71+,72+,73+,74+,75+,76-,77+,78-,79+,80+,81+,82+,83+;31-,32?,33-,34-,35?,36?,37?,43?,44?,45?,46?,47-,48+,49+,50?,51+,52-,53+,54+,55+;30-,31?,32-,33?,34?,35?,41?,42?,43?,44?,45-,46+,47+,48+,49?,50+,51-,52+,53+,54+;18-,19-,20?,24?,25?,26?,27-,28+,29+,30?;14-,15?,16?,17?,20?,21-,22+,23+,24-,25+;;;;;;;;;;;;/m111111............/s1.

Question 4

What are the key properties of [(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R)-5-azido-3-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;dodecakis(carbon dioxide);[(3S,4R,6R)-3-[(2S,4S,5R)-5-hydroxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate?

Accepted Answer

[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R)-5-azido-3-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;dodecakis(carbon dioxide);[(3S,4R,6R)-3-[(2S,4S,5R)-5-hydroxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate has a molecular weight of 6780.74 g/mol, XLogP of 44.61, 123 rotatable bonds, 4 hydrogen bond donors, and 119 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R)-5-azido-3-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;dodecakis(carbon dioxide);[(3S,4R,6R)-3-[(2S,4S,5R)-5-hydroxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 158676536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R)-5-azido-3-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;dodecakis(carbon dioxide);[(3S,4R,6R)-3-[(2S,4S,5R)-5-hydroxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate
PubChem CID	158676536
Molecular Formula	C345H443Cl3N22O111
Molecular Weight	6780.74 g/mol
Exact Mass	6774.88
IUPAC Name	[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-benzyl-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R,6R)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-5-[(2S,4S,5R)-6-benzyl-5-hydroxy-3-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;[(3S,4R)-5-azido-3-[(2S,4R,5R)-6-benzyl-3,5-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;dodecakis(carbon dioxide);[(3S,4R,6R)-3-[(2S,4S,5R)-5-hydroxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate
SMILES	CO[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@@H](O)[C@@H](OCc3ccccc3)C2C)[C@H](C)C1C.CO[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@@H]3OC(COC(C)=O)[C@@H](O[C@@H]4OC(Cc5ccccc5)[C@H](O[C@@H]5OC(COC(C)=O)[C@@H](O[C@@H]6OC(Cc7ccccc7)[C@@H](O)[C@@H](OCc7ccccc7)C6C)[C@H](C)C5N=[N+]=[N-])[C@@H](OCc5ccccc5)C4C)[C@H](C)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)C2C)[C@H](C)C1C.CO[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC(COC(C)=O)[C@@H](O[C@@H]4OC(Cc5ccccc5)[C@@H](C)[C@@H](OCc5ccccc5)C4C)[C@H](C)C3N=[N+]=[N-])C(OCc3ccccc3)C2C)[C@H](C)C1C.CO[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC(COC(C)=O)[C@@H](O[C@@H]4OC(Cc5ccccc5)[C@@H](O)[C@@H](OCc5ccccc5)C4C)[C@H](C)C3N=[N+]=[N-])C(OCc3ccccc3)C2C)[C@H](C)C1C.CO[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC(COC(C)=O)[C@@H](O[C@@H]4OC(Cc5ccccc5)[C@@H](O[C@H]5OC(COC(C)=O)[C@@H](O[C@@H]6OC(Cc7ccccc7)[C@@H](C)[C@@H](OCc7ccccc7)C6C)[C@H](C)C5N=[N+]=[N-])[C@@H](OCc5ccccc5)C4C)[C@H](C)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)C2C)[C@H](C)C1C.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[H]/N=C(/OC1OC(COC(C)=O)[C@@H](O[C@@H]2OC(Cc3ccccc3)[C@@H](C)[C@@H](OCc3ccccc3)C2C)[C@H](C)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChI	InChI=1S/C84H110N6O21.C83H108N6O22.C55H75N3O14.C54H73N3O15.C32H39Cl3N4O7.C25H38O8.12CO2/c1-47-48(2)79(94-13)104-66(44-95-56(10)91)72(47)107-80-53(7)75(99-42-62-35-25-17-26-36-62)77(55(9)101-80)110-83-69(87-89-85)50(4)74(67(105-83)45-96-57(11)92)109-82-54(8)76(100-43-63-37-27-18-28-38-63)78(65(103-82)40-60-31-21-15-22-32-60)111-84-70(88-90-86)51(5)73(68(106-84)46-97-58(12)93)108-81-52(6)71(98-41-61-33-23-16-24-34-61)49(3)64(102-81)39-59-29-19-14-20-30-59;1-46-47(2)78(94-12)104-64(43-95-54(9)90)70(46)107-79-51(6)74(99-41-60-34-24-16-25-35-60)76(53(8)101-79)110-82-67(86-88-84)48(3)72(65(105-82)44-96-55(10)91)109-81-52(7)75(100-42-61-36-26-17-27-37-61)77(63(103-81)39-58-30-20-14-21-31-58)111-83-68(87-89-85)49(4)71(66(106-83)45-97-56(11)92)108-80-50(5)73(98-40-59-32-22-15-23-33-59)69(93)62(102-80)38-57-28-18-13-19-29-57;1-31-32(2)52(61-10)68-44(29-62-38(8)59)48(31)70-53-36(6)50(65-28-42-24-18-13-19-25-42)51(37(7)66-53)72-55-46(57-58-56)34(4)49(45(69-55)30-63-39(9)60)71-54-35(5)47(64-27-41-22-16-12-17-23-41)33(3)43(67-54)26-40-20-14-11-15-21-40;1-30-31(2)51(61-9)68-42(28-62-36(7)58)46(30)70-52-34(5)49(65-27-40-23-17-12-18-24-40)50(35(6)66-52)72-54-44(56-57-55)32(3)47(43(69-54)29-63-37(8)59)71-53-33(4)48(64-26-39-21-15-11-16-22-39)45(60)41(67-53)25-38-19-13-10-14-20-38;1-18-24(15-22-11-7-5-8-12-22)43-29(20(3)27(18)42-16-23-13-9-6-10-14-23)45-28-19(2)26(38-39-37)30(46-31(36)32(33,34)35)44-25(28)17-41-21(4)40;1-14-15(2)24(28-6)32-20(13-29-18(5)26)22(14)33-25-16(3)23(21(27)17(4)31-25)30-12-19-10-8-7-9-11-19;12*2-1-3/h14-38,47-55,64-84H,39-46H2,1-13H3;13-37,46-53,62-83,93H,38-45H2,1-12H3;11-25,31-37,43-55H,26-30H2,1-10H3;10-24,30-35,41-54,60H,25-29H2,1-9H3;5-14,18-20,24-30,36H,15-17H2,1-4H3;7-11,14-17,20-25,27H,12-13H2,1-6H3;;;;;;;;;;;;/b;;;;36-31+;;;;;;;;;;;;;/t47-,48?,49-,50-,51-,52?,53?,54?,55?,64?,65?,66?,67?,68?,69?,70?,71-,72+,73+,74+,75+,76+,77+,78-,79-,80+,81+,82+,83+,84-;46-,47?,48-,49-,50?,51?,52?,53?,62?,63?,64?,65?,66?,67?,68?,69-,70+,71+,72+,73+,74+,75+,76-,77+,78-,79+,80+,81+,82+,83+;31-,32?,33-,34-,35?,36?,37?,43?,44?,45?,46?,47-,48+,49+,50?,51+,52-,53+,54+,55+;30-,31?,32-,33?,34?,35?,41?,42?,43?,44?,45-,46+,47+,48+,49?,50+,51-,52+,53+,54+;18-,19-,20?,24?,25?,26?,27-,28+,29+,30?;14-,15?,16?,17?,20?,21-,22+,23+,24-,25+;;;;;;;;;;;;/m111111............/s1
InChIKey	IEPAGKHELIQXIR-RIEQJIINSA-N
XLogP	44.61
TPSA	1704.94 Å²
H-Bond Donors	4
H-Bond Acceptors	119
Rotatable Bonds	123
Heavy Atoms	481
Complexity	—

Rule	Value
MW ≤ 500	6780.74
LogP ≤ 5	44.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	119

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions