(6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol

C183H292N12O73 — CID 158812936

IUPAC(6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol
SMILESCCC1O[C@@H](O[C@H]2C(C)C(C)[C@@H](O[C@H]3C(C)C(OC)[C@H](O[C@H]4C5CO[C@H](O5)C(N=[N+]=[N-])[C@@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](C)[C@@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](C)C1C.CCC1O[C@@H](O[C@H]2C(C)C(C)[C@@H](O[C@H]3C(C)C(OC)[C@H](O[C@H]4C5CO[C@H](O5)C(N=[N+]=[N-])[C@@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](C)[C@@H]1O[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](O)[C@H](C)C1C.CCC1O[C@@H](O[C@H]2C(C)C(C)[C@@H](O[C@H]3C(C)C(OC)[C@H](O[C@H]4C5CO[C@H](O5)C(N=[N+]=[N-])[C@@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](C)[C@@H]1O[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](C)C1C.COC[C@@H]1O[C@@H](O[C@H]2C3CO[C@H](O3)C(N=[N+]=[N-])[C@@H]2OC)C(OC)C(C)[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC4COC(c5ccccc5)O[C@H]4[C@H](O)C3O)[C@H](O)C2O)C(C)C1C
InChIInChI=1S/C49H77N3O18.C49H77N3O17.C43H65N3O21.C42H73N3O17/c1-13-30-38(67-45-25(4)23(2)36(53)31(63-45)21-60-44(54)29-17-15-14-16-18-29)27(6)40(57-10)48(62-30)69-37-24(3)26(5)46(64-32(37)19-55-8)68-39-28(7)41(58-11)49(66-33(39)20-56-9)70-42-34-22-61-47(65-34)35(51-52-50)43(42)59-12;1-13-30-38(65-45-26(5)24(3)37-33(62-45)21-58-46(67-37)29-17-15-14-16-18-29)27(6)40(55-10)48(60-30)68-36-23(2)25(4)44(61-31(36)19-53-8)66-39-28(7)41(56-11)49(64-32(39)20-54-9)69-42-34-22-59-47(63-34)35(51-52-50)43(42)57-12;1-17-18(2)38(63-32-19(3)33(54-5)43(62-23(32)14-53-4)67-36-25-16-57-40(60-25)26(45-46-44)37(36)55-6)58-21(12-47)31(17)64-41-29(51)27(49)34(22(13-48)59-41)66-42-30(52)28(50)35-24(61-42)15-56-39(65-35)20-10-8-7-9-11-20;1-13-24-32(59-38-20(4)18(2)30(47)25(14-46)55-38)22(6)34(50-10)41(54-24)61-31-19(3)21(5)39(56-26(31)15-48-8)60-33-23(7)35(51-11)42(58-27(33)16-49-9)62-36-28-17-53-40(57-28)29(44-45-43)37(36)52-12/h14-18,23-28,30-43,45-49,53H,13,19-22H2,1-12H3;14-18,23-28,30-49H,13,19-22H2,1-12H3;7-11,17-19,21-43,47-52H,12-16H2,1-6H3;18-42,46-47H,13-17H2,1-12H3/t23-,24?,25?,26?,27+,28?,30?,31?,32+,33+,34?,35?,36+,37+,38+,39+,40?,41?,42+,43+,45+,46-,47-,48+,49+;23?,24-,25?,26?,27+,28?,30?,31+,32+,33?,34?,35?,36+,37+,38+,39+,40?,41?,42+,43+,44-,45+,46?,47-,48+,49+;17?,18?,19?,21-,22?,23-,24?,25?,26?,27+,28+,29?,30?,31-,32-,33?,34+,35+,36-,37-,38+,39?,40+,41-,42-,43-;18-,19?,20?,21?,22+,23?,24?,25?,26+,27+,28?,29?,30+,31+,32+,33+,34?,35?,36+,37+,38+,39-,40-,41+,42+/m1101/s1
InChIKeyIUXJGXNISOTVRY-MSELWINLSA-N
MW3828.36 g/mol
LogP11.95
Rot. Bonds72

About (6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol

(6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol (PubChem CID 158812936) has the molecular formula C183H292N12O73 and a molecular weight of 3828.36 g/mol. Its IUPAC name is (6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol.

Molecular Properties

Compound Name(6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol
PubChem CID158812936
Molecular FormulaC183H292N12O73
Molecular Weight3828.36 g/mol
Exact Mass3825.95
IUPAC Name(6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol
SMILESCCC1O[C@@H](O[C@H]2C(C)C(C)[C@@H](O[C@H]3C(C)C(OC)[C@H](O[C@H]4C5CO[C@H](O5)C(N=[N+]=[N-])[C@@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](C)[C@@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](C)C1C.CCC1O[C@@H](O[C@H]2C(C)C(C)[C@@H](O[C@H]3C(C)C(OC)[C@H](O[C@H]4C5CO[C@H](O5)C(N=[N+]=[N-])[C@@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](C)[C@@H]1O[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](O)[C@H](C)C1C.CCC1O[C@@H](O[C@H]2C(C)C(C)[C@@H](O[C@H]3C(C)C(OC)[C@H](O[C@H]4C5CO[C@H](O5)C(N=[N+]=[N-])[C@@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](C)[C@@H]1O[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](C)C1C.COC[C@@H]1O[C@@H](O[C@H]2C3CO[C@H](O3)C(N=[N+]=[N-])[C@@H]2OC)C(OC)C(C)[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC4COC(c5ccccc5)O[C@H]4[C@H](O)C3O)[C@H](O)C2O)C(C)C1C
InChIInChI=1S/C49H77N3O18.C49H77N3O17.C43H65N3O21.C42H73N3O17/c1-13-30-38(67-45-25(4)23(2)36(53)31(63-45)21-60-44(54)29-17-15-14-16-18-29)27(6)40(57-10)48(62-30)69-37-24(3)26(5)46(64-32(37)19-55-8)68-39-28(7)41(58-11)49(66-33(39)20-56-9)70-42-34-22-61-47(65-34)35(51-52-50)43(42)59-12;1-13-30-38(65-45-26(5)24(3)37-33(62-45)21-58-46(67-37)29-17-15-14-16-18-29)27(6)40(55-10)48(60-30)68-36-23(2)25(4)44(61-31(36)19-53-8)66-39-28(7)41(56-11)49(64-32(39)20-54-9)69-42-34-22-59-47(63-34)35(51-52-50)43(42)57-12;1-17-18(2)38(63-32-19(3)33(54-5)43(62-23(32)14-53-4)67-36-25-16-57-40(60-25)26(45-46-44)37(36)55-6)58-21(12-47)31(17)64-41-29(51)27(49)34(22(13-48)59-41)66-42-30(52)28(50)35-24(61-42)15-56-39(65-35)20-10-8-7-9-11-20;1-13-24-32(59-38-20(4)18(2)30(47)25(14-46)55-38)22(6)34(50-10)41(54-24)61-31-19(3)21(5)39(56-26(31)15-48-8)60-33-23(7)35(51-11)42(58-27(33)16-49-9)62-36-28-17-53-40(57-28)29(44-45-43)37(36)52-12/h14-18,23-28,30-43,45-49,53H,13,19-22H2,1-12H3;14-18,23-28,30-49H,13,19-22H2,1-12H3;7-11,17-19,21-43,47-52H,12-16H2,1-6H3;18-42,46-47H,13-17H2,1-12H3/t23-,24?,25?,26?,27+,28?,30?,31?,32+,33+,34?,35?,36+,37+,38+,39+,40?,41?,42+,43+,45+,46-,47-,48+,49+;23?,24-,25?,26?,27+,28?,30?,31+,32+,33?,34?,35?,36+,37+,38+,39+,40?,41?,42+,43+,44-,45+,46?,47-,48+,49+;17?,18?,19?,21-,22?,23-,24?,25?,26?,27+,28+,29?,30?,31-,32-,33?,34+,35+,36-,37-,38+,39?,40+,41-,42-,43-;18-,19?,20?,21?,22+,23?,24?,25?,26+,27+,28?,29?,30+,31+,32+,33+,34?,35?,36+,37+,38+,39-,40-,41+,42+/m1101/s1
InChIKeyIUXJGXNISOTVRY-MSELWINLSA-N
XLogP11.95
TPSA975.67 Ų
H-Bond Donors9
H-Bond Acceptors77
Rotatable Bonds72
Heavy Atoms268
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003828.36
LogP ≤ 511.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1077

Analyze (6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

(4aS,6R,8aS)-6-[(2S,3S,6R)-6-[(3S,4R,6R)-6-[(3S,4S,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 89349312
(6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 89349308
(4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(4aS,6S,8aS)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,3S,6S)-3-hydroxy-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol
CID 159087646
[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 123875536
(4aS,6R,8aS)-6-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;[(3S,4S,6S)-3-[[(6S,8R,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate;(6S,8R,8aS)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6S,8R,8aS)-6,7,8-trimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-ol
CID 123506585
(6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 90899474
(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-azido-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102252693
(4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 14427003
[(2R,3R,4S,5R,6S)-6-[[(4aR,6R,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101244168
[(2R,3R,4S,5R,6R)-3-[[(2R,4aR,6S,7R,8R,8aR)-7-benzoyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11228285
(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol
CID 90147876
[(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 122532646

Frequently Asked Questions

What is the IUPAC name of (6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol?
The IUPAC name of (6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol (CID 158812936) is (6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol.
What is the SMILES notation for (6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol?
The canonical SMILES for (6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol is CCC1O[C@@H](O[C@H]2C(C)C(C)[C@@H](O[C@H]3C(C)C(OC)[C@H](O[C@H]4C5CO[C@H](O5)C(N=[N+]=[N-])[C@@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](C)[C@@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](C)C1C.CCC1O[C@@H](O[C@H]2C(C)C(C)[C@@H](O[C@H]3C(C)C(OC)[C@H](O[C@H]4C5CO[C@H](O5)C(N=[N+]=[N-])[C@@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](C)[C@@H]1O[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](O)[C@H](C)C1C.CCC1O[C@@H](O[C@H]2C(C)C(C)[C@@H](O[C@H]3C(C)C(OC)[C@H](O[C@H]4C5CO[C@H](O5)C(N=[N+]=[N-])[C@@H]4OC)O[C@H]3COC)O[C@H]2COC)C(OC)[C@@H](C)[C@@H]1O[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](C)C1C.COC[C@@H]1O[C@@H](O[C@H]2C3CO[C@H](O3)C(N=[N+]=[N-])[C@@H]2OC)C(OC)C(C)[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC4COC(c5ccccc5)O[C@H]4[C@H](O)C3O)[C@H](O)C2O)C(C)C1C.
What is the InChIKey of (6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol?
The InChIKey is IUXJGXNISOTVRY-MSELWINLSA-N. The full InChI is InChI=1S/C49H77N3O18.C49H77N3O17.C43H65N3O21.C42H73N3O17/c1-13-30-38(67-45-25(4)23(2)36(53)31(63-45)21-60-44(54)29-17-15-14-16-18-29)27(6)40(57-10)48(62-30)69-37-24(3)26(5)46(64-32(37)19-55-8)68-39-28(7)41(58-11)49(66-33(39)20-56-9)70-42-34-22-61-47(65-34)35(51-52-50)43(42)59-12;1-13-30-38(65-45-26(5)24(3)37-33(62-45)21-58-46(67-37)29-17-15-14-16-18-29)27(6)40(55-10)48(60-30)68-36-23(2)25(4)44(61-31(36)19-53-8)66-39-28(7)41(56-11)49(64-32(39)20-54-9)69-42-34-22-59-47(63-34)35(51-52-50)43(42)57-12;1-17-18(2)38(63-32-19(3)33(54-5)43(62-23(32)14-53-4)67-36-25-16-57-40(60-25)26(45-46-44)37(36)55-6)58-21(12-47)31(17)64-41-29(51)27(49)34(22(13-48)59-41)66-42-30(52)28(50)35-24(61-42)15-56-39(65-35)20-10-8-7-9-11-20;1-13-24-32(59-38-20(4)18(2)30(47)25(14-46)55-38)22(6)34(50-10)41(54-24)61-31-19(3)21(5)39(56-26(31)15-48-8)60-33-23(7)35(51-11)42(58-27(33)16-49-9)62-36-28-17-53-40(57-28)29(44-45-43)37(36)52-12/h14-18,23-28,30-43,45-49,53H,13,19-22H2,1-12H3;14-18,23-28,30-49H,13,19-22H2,1-12H3;7-11,17-19,21-43,47-52H,12-16H2,1-6H3;18-42,46-47H,13-17H2,1-12H3/t23-,24?,25?,26?,27+,28?,30?,31?,32+,33+,34?,35?,36+,37+,38+,39+,40?,41?,42+,43+,45+,46-,47-,48+,49+;23?,24-,25?,26?,27+,28?,30?,31+,32+,33?,34?,35?,36+,37+,38+,39+,40?,41?,42+,43+,44-,45+,46?,47-,48+,49+;17?,18?,19?,21-,22?,23-,24?,25?,26?,27+,28+,29?,30?,31-,32-,33?,34+,35+,36-,37-,38+,39?,40+,41-,42-,43-;18-,19?,20?,21?,22+,23?,24?,25?,26+,27+,28?,29?,30+,31+,32+,33+,34?,35?,36+,37+,38+,39-,40-,41+,42+/m1101/s1.
What are the key properties of (6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol?
(6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol has a molecular weight of 3828.36 g/mol, XLogP of 11.95, 72 rotatable bonds, 9 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,8aS)-6-[(3S,4R,6R)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(6R,8R,8aS)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxan-2-yl]methyl benzoate;(3S,4R,6R)-6-[(3S,4S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-methoxy-2-(methoxymethyl)-4-methyloxan-3-yl]oxy-2-(methoxymethyl)-4,5-dimethyloxan-3-yl]oxy-2-ethyl-5-methoxy-4-methyloxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-ol is sourced from PubChem (CID 158812936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).