(2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C97H159N12O37+ — CID 161117689

IUPAC(2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCc4c[nH+]n(CO[C@@H]5OC(CO)[C@@H](O[C@H]6OC(CO)[C@@H](O)[C@H](O)C6O)[C@H](O)C5O)n4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCc3cn([C@@H]4OC(CO)[C@@H](O[C@H]5OC(CO)[C@@H](O)[C@H](O)C5O)[C@H](O)C4O)nn3)[C@]12C.CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCc4cn([C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)nn4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCc3cn([C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)nn3)[C@]12C
InChIInChI=1S/C55H90N6O24.C42H68N6O13/c1-5-6-23(2)28-7-8-29-37-30(13-36(55(28,29)4)78-21-26-15-60(59-57-26)50-44(73)42(71)48(34(18-64)80-50)84-52-45(74)40(69)38(67)32(16-62)81-52)54(3)10-9-27(66)11-24(54)12-31(37)77-20-25-14-56-61(58-25)22-79-51-47(76)43(72)49(35(19-65)83-51)85-53-46(75)41(70)39(68)33(17-63)82-53;1-5-6-20(2)25-7-8-26-32-27(13-31(42(25,26)4)59-19-23-15-48(46-44-23)40-38(57)36(55)34(53)30(17-50)61-40)41(3)10-9-24(51)11-21(41)12-28(32)58-18-22-14-47(45-43-22)39-37(56)35(54)33(52)29(16-49)60-39/h14-15,23-24,27-53,62-76H,5-13,16-22H2,1-4H3;14-15,20-21,24-40,49-57H,5-13,16-19H2,1-4H3/p+1/t23-,24+,27-,28-,29+,30+,31-,32?,33?,34?,35?,36+,37+,38-,39-,40+,41+,42-,43-,44?,45?,46?,47?,48-,49-,50-,51-,52-,53-,54+,55-;20-,21+,24-,25-,26+,27+,28-,29?,30?,31+,32+,33-,34-,35+,36+,37?,38?,39-,40-,41+,42-/m11/s1
InChIKeyQTHAZHDKBNZHQW-GQMGNSDRSA-O
MW2085.39 g/mol
LogP-5.21
Rot. Bonds34

About (2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 161117689) has the molecular formula C97H159N12O37+ and a molecular weight of 2085.39 g/mol. Its IUPAC name is (2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID161117689
Molecular FormulaC97H159N12O37+
Molecular Weight2085.39 g/mol
Exact Mass2084.09
IUPAC Name(2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCc4c[nH+]n(CO[C@@H]5OC(CO)[C@@H](O[C@H]6OC(CO)[C@@H](O)[C@H](O)C6O)[C@H](O)C5O)n4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCc3cn([C@@H]4OC(CO)[C@@H](O[C@H]5OC(CO)[C@@H](O)[C@H](O)C5O)[C@H](O)C4O)nn3)[C@]12C.CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCc4cn([C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)nn4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCc3cn([C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)nn3)[C@]12C
InChIInChI=1S/C55H90N6O24.C42H68N6O13/c1-5-6-23(2)28-7-8-29-37-30(13-36(55(28,29)4)78-21-26-15-60(59-57-26)50-44(73)42(71)48(34(18-64)80-50)84-52-45(74)40(69)38(67)32(16-62)81-52)54(3)10-9-27(66)11-24(54)12-31(37)77-20-25-14-56-61(58-25)22-79-51-47(76)43(72)49(35(19-65)83-51)85-53-46(75)41(70)39(68)33(17-63)82-53;1-5-6-20(2)25-7-8-26-32-27(13-31(42(25,26)4)59-19-23-15-48(46-44-23)40-38(57)36(55)34(53)30(17-50)61-40)41(3)10-9-24(51)11-21(41)12-28(32)58-18-22-14-47(45-43-22)39-37(56)35(54)33(52)29(16-49)60-39/h14-15,23-24,27-53,62-76H,5-13,16-22H2,1-4H3;14-15,20-21,24-40,49-57H,5-13,16-19H2,1-4H3/p+1/t23-,24+,27-,28-,29+,30+,31-,32?,33?,34?,35?,36+,37+,38-,39-,40+,41+,42-,43-,44?,45?,46?,47?,48-,49-,50-,51-,52-,53-,54+,55-;20-,21+,24-,25-,26+,27+,28-,29?,30?,31+,32+,33-,34-,35+,36+,37?,38?,39-,40-,41+,42-/m11/s1
InChIKeyQTHAZHDKBNZHQW-GQMGNSDRSA-O
XLogP-5.21
TPSA729.60 Ų
H-Bond Donors24
H-Bond Acceptors48
Rotatable Bonds34
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002085.39
LogP ≤ 5-5.21
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1048

Analyze (2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118241636
(2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118241643
(2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118241625
(2R,3R,4S,5S,6R)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-7-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-12-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172641261
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]oxane-3,4,5-triol
CID 122394152
(2R,3R,4S,5S,6R)-2-[4-[[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166155041
2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol
CID 118241372
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6S)-6-[4-[[2-amino-3-[[1-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]-2-[[1-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86277909
2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol
CID 118241388
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10197211
(3R,5S,7R,8R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 170259735
(3R,5S,8R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 91068348

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 161117689) is (2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCc4c[nH+]n(CO[C@@H]5OC(CO)[C@@H](O[C@H]6OC(CO)[C@@H](O)[C@H](O)C6O)[C@H](O)C5O)n4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCc3cn([C@@H]4OC(CO)[C@@H](O[C@H]5OC(CO)[C@@H](O)[C@H](O)C5O)[C@H](O)C4O)nn3)[C@]12C.CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCc4cn([C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)nn4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OCc3cn([C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)nn3)[C@]12C.
What is the InChIKey of (2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QTHAZHDKBNZHQW-GQMGNSDRSA-O. The full InChI is InChI=1S/C55H90N6O24.C42H68N6O13/c1-5-6-23(2)28-7-8-29-37-30(13-36(55(28,29)4)78-21-26-15-60(59-57-26)50-44(73)42(71)48(34(18-64)80-50)84-52-45(74)40(69)38(67)32(16-62)81-52)54(3)10-9-27(66)11-24(54)12-31(37)77-20-25-14-56-61(58-25)22-79-51-47(76)43(72)49(35(19-65)83-51)85-53-46(75)41(70)39(68)33(17-63)82-53;1-5-6-20(2)25-7-8-26-32-27(13-31(42(25,26)4)59-19-23-15-48(46-44-23)40-38(57)36(55)34(53)30(17-50)61-40)41(3)10-9-24(51)11-21(41)12-28(32)58-18-22-14-47(45-43-22)39-37(56)35(54)33(52)29(16-49)60-39/h14-15,23-24,27-53,62-76H,5-13,16-22H2,1-4H3;14-15,20-21,24-40,49-57H,5-13,16-19H2,1-4H3/p+1/t23-,24+,27-,28-,29+,30+,31-,32?,33?,34?,35?,36+,37+,38-,39-,40+,41+,42-,43-,44?,45?,46?,47?,48-,49-,50-,51-,52-,53-,54+,55-;20-,21+,24-,25-,26+,27+,28-,29?,30?,31+,32+,33-,34-,35+,36+,37?,38?,39-,40-,41+,42-/m11/s1.
What are the key properties of (2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 2085.39 g/mol, XLogP of -5.21, 34 rotatable bonds, 24 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-[(3S,4R,6R)-6-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[[2-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-ium-4-yl]methoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxymethyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[4-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[[1-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 161117689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).