(2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid

C134H216N12O54 — CID 167404832

IUPAC(2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](C)CCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCCC3CCCCC3)[C@H]2OC(=O)Cn2cc(COCC(COCc3cn(CC(=O)O[C@H]4[C@H](O[C@@H]5CCC[C@H](C)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4OCCC4CCCCC4)nn3)(COCc3cn(CC(=O)O[C@H]4[C@H](O[C@@H]5CCC[C@H](C)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4OCCC4CCCCC4)nn3)COCc3cn(CC(=O)O[C@H]4[C@H](O[C@@H]5CCC[C@H](C)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4O[C@@H](CC4CCCCC4)C(=O)O)nn3)nn2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C134H216N12O54/c1-68-25-21-37-84(113(68)197-126-109(167)105(163)97(155)72(5)180-126)185-130-121(117(101(159)89(56-147)189-130)177-44-41-76-29-13-9-14-30-76)193-93(151)52-143-48-80(135-139-143)60-173-64-134(65-174-61-81-49-144(140-136-81)53-94(152)194-122-118(178-45-42-77-31-15-10-16-32-77)102(160)90(57-148)190-131(122)186-85-38-22-26-69(2)114(85)198-127-110(168)106(164)98(156)73(6)181-127,66-175-62-82-50-145(141-137-82)54-95(153)195-123-119(179-46-43-78-33-17-11-18-34-78)103(161)91(58-149)191-132(123)187-86-39-23-27-70(3)115(86)199-128-111(169)107(165)99(157)74(7)182-128)67-176-63-83-51-146(142-138-83)55-96(154)196-124-120(184-88(125(171)172)47-79-35-19-12-20-36-79)104(162)92(59-150)192-133(124)188-87-40-24-28-71(4)116(87)200-129-112(170)108(166)100(158)75(8)183-129/h48-51,68-79,84-92,97-124,126-133,147-150,155-170H,9-47,52-67H2,1-8H3,(H,171,172)/t68-,69-,70-,71-,72-,73-,74-,75-,84+,85+,86+,87+,88-,89+,90+,91+,92+,97+,98+,99+,100+,101-,102-,103-,104-,105+,106+,107+,108+,109-,110-,111-,112-,113+,114+,115+,116+,117-,118-,119-,120-,121+,122+,123+,124+,126-,127-,128-,129-,130+,131+,132+,133+/m0/s1
InChIKeyVYIBMOBEPFOUEY-ZSKNIAHOSA-N
MW2859.23 g/mol
LogP-0.29
Rot. Bonds65

About (2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid

(2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid (PubChem CID 167404832) has the molecular formula C134H216N12O54 and a molecular weight of 2859.23 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid
PubChem CID167404832
Molecular FormulaC134H216N12O54
Molecular Weight2859.23 g/mol
Exact Mass2857.45
IUPAC Name(2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](C)CCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCCC3CCCCC3)[C@H]2OC(=O)Cn2cc(COCC(COCc3cn(CC(=O)O[C@H]4[C@H](O[C@@H]5CCC[C@H](C)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4OCCC4CCCCC4)nn3)(COCc3cn(CC(=O)O[C@H]4[C@H](O[C@@H]5CCC[C@H](C)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4OCCC4CCCCC4)nn3)COCc3cn(CC(=O)O[C@H]4[C@H](O[C@@H]5CCC[C@H](C)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4O[C@@H](CC4CCCCC4)C(=O)O)nn3)nn2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C134H216N12O54/c1-68-25-21-37-84(113(68)197-126-109(167)105(163)97(155)72(5)180-126)185-130-121(117(101(159)89(56-147)189-130)177-44-41-76-29-13-9-14-30-76)193-93(151)52-143-48-80(135-139-143)60-173-64-134(65-174-61-81-49-144(140-136-81)53-94(152)194-122-118(178-45-42-77-31-15-10-16-32-77)102(160)90(57-148)190-131(122)186-85-38-22-26-69(2)114(85)198-127-110(168)106(164)98(156)73(6)181-127,66-175-62-82-50-145(141-137-82)54-95(153)195-123-119(179-46-43-78-33-17-11-18-34-78)103(161)91(58-149)191-132(123)187-86-39-23-27-70(3)115(86)199-128-111(169)107(165)99(157)74(7)182-128)67-176-63-83-51-146(142-138-83)55-96(154)196-124-120(184-88(125(171)172)47-79-35-19-12-20-36-79)104(162)92(59-150)192-133(124)188-87-40-24-28-71(4)116(87)200-129-112(170)108(166)100(158)75(8)183-129/h48-51,68-79,84-92,97-124,126-133,147-150,155-170H,9-47,52-67H2,1-8H3,(H,171,172)/t68-,69-,70-,71-,72-,73-,74-,75-,84+,85+,86+,87+,88-,89+,90+,91+,92+,97+,98+,99+,100+,101-,102-,103-,104-,105+,106+,107+,108+,109-,110-,111-,112-,113+,114+,115+,116+,117-,118-,119-,120-,121+,122+,123+,124+,126-,127-,128-,129-,130+,131+,132+,133+/m0/s1
InChIKeyVYIBMOBEPFOUEY-ZSKNIAHOSA-N
XLogP-0.29
TPSA891.46 Ų
H-Bond Donors21
H-Bond Acceptors65
Rotatable Bonds65
Heavy Atoms200
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002859.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1065

Analyze (2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid?
The IUPAC name of (2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid (CID 167404832) is (2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid?
The canonical SMILES for (2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](C)CCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCCC3CCCCC3)[C@H]2OC(=O)Cn2cc(COCC(COCc3cn(CC(=O)O[C@H]4[C@H](O[C@@H]5CCC[C@H](C)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4OCCC4CCCCC4)nn3)(COCc3cn(CC(=O)O[C@H]4[C@H](O[C@@H]5CCC[C@H](C)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4OCCC4CCCCC4)nn3)COCc3cn(CC(=O)O[C@H]4[C@H](O[C@@H]5CCC[C@H](C)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4O[C@@H](CC4CCCCC4)C(=O)O)nn3)nn2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid?
The InChIKey is VYIBMOBEPFOUEY-ZSKNIAHOSA-N. The full InChI is InChI=1S/C134H216N12O54/c1-68-25-21-37-84(113(68)197-126-109(167)105(163)97(155)72(5)180-126)185-130-121(117(101(159)89(56-147)189-130)177-44-41-76-29-13-9-14-30-76)193-93(151)52-143-48-80(135-139-143)60-173-64-134(65-174-61-81-49-144(140-136-81)53-94(152)194-122-118(178-45-42-77-31-15-10-16-32-77)102(160)90(57-148)190-131(122)186-85-38-22-26-69(2)114(85)198-127-110(168)106(164)98(156)73(6)181-127,66-175-62-82-50-145(141-137-82)54-95(153)195-123-119(179-46-43-78-33-17-11-18-34-78)103(161)91(58-149)191-132(123)187-86-39-23-27-70(3)115(86)199-128-111(169)107(165)99(157)74(7)182-128)67-176-63-83-51-146(142-138-83)55-96(154)196-124-120(184-88(125(171)172)47-79-35-19-12-20-36-79)104(162)92(59-150)192-133(124)188-87-40-24-28-71(4)116(87)200-129-112(170)108(166)100(158)75(8)183-129/h48-51,68-79,84-92,97-124,126-133,147-150,155-170H,9-47,52-67H2,1-8H3,(H,171,172)/t68-,69-,70-,71-,72-,73-,74-,75-,84+,85+,86+,87+,88-,89+,90+,91+,92+,97+,98+,99+,100+,101-,102-,103-,104-,105+,106+,107+,108+,109-,110-,111-,112-,113+,114+,115+,116+,117-,118-,119-,120-,121+,122+,123+,124+,126-,127-,128-,129-,130+,131+,132+,133+/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid?
(2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid has a molecular weight of 2859.23 g/mol, XLogP of -0.29, 65 rotatable bonds, 21 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[(2R,3S,4S,5R,6R)-5-[2-[4-[[3-[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2R,3R,4S,5S,6R)-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R,3S)-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 167404832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).