[(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate

C128H169N12O49+ — CID 163708336

IUPAC[(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate
SMILESCCC1O[C@@H](OCc2cn(C[C@@H]3O[C@@H](OCc4cn(C)nn4)[C@H](C)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)nn2)C(C)[C@@H](OC(C)=O)[C@@H]1O[C@H]1OC(CC)[C@@H](O[C@H]2OC(CC)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.CCCOCCn1cc(CO[C@@H]2O[C@H](C[n+]3cc(CO[C@@H]4OC(COC(C)=O)[C@@H](O[C@H]5OC(COC(C)=O)[C@@H](O[C@H]6OC(COC(C)=O)[C@@H](C)[C@H](C)C6OC(C)=O)[C@H](C)C5OC(C)=O)[C@H](C)C4OC(C)=O)n[nH]3)[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)nn1
InChIInChI=1S/C66H88N6O25.C62H80N6O24/c1-13-25-81-26-24-71-27-48(67-69-71)30-86-64-60(95-62(80)47-22-18-15-19-23-47)56(94-61(79)46-20-16-14-17-21-46)37(4)50(90-64)29-72-28-49(68-70-72)31-85-63-58(88-44(11)77)38(5)54(52(92-63)33-83-41(8)74)97-66-59(89-45(12)78)39(6)55(53(93-66)34-84-42(9)75)96-65-57(87-43(10)76)36(3)35(2)51(91-65)32-82-40(7)73;1-13-43-49(91-61-56(84-38(11)74)54(82-36(9)72)51(45(15-3)87-61)92-62-55(83-37(10)73)53(81-35(8)71)50(80-34(7)70)44(14-2)86-62)47(79-33(6)69)31(4)59(85-43)78-30-42-27-68(66-64-42)28-46-52(90-58(76)40-24-20-17-21-25-40)48(89-57(75)39-22-18-16-19-23-39)32(5)60(88-46)77-29-41-26-67(12)65-63-41/h14-23,27-28,35-39,50-60,63-66H,13,24-26,29-34H2,1-12H3;16-27,31-32,43-56,59-62H,13-15,28-30H2,1-12H3/p+1/t35-,36-,37+,38-,39-,50+,51?,52?,53?,54-,55-,56-,57?,58?,59?,60-,63+,64+,65+,66+;31?,32-,43?,44?,45?,46+,47-,48+,49-,50-,51-,52+,53+,54+,55?,56?,59-,60-,61-,62-/m01/s1
InChIKeyIODNKLJJGAFEQF-JJJLCYQKSA-O
MW2659.79 g/mol
LogP8.59
Rot. Bonds55

About [(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate

[(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate (PubChem CID 163708336) has the molecular formula C128H169N12O49+ and a molecular weight of 2659.79 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate
PubChem CID163708336
Molecular FormulaC128H169N12O49+
Molecular Weight2659.79 g/mol
Exact Mass2658.11
IUPAC Name[(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate
SMILESCCC1O[C@@H](OCc2cn(C[C@@H]3O[C@@H](OCc4cn(C)nn4)[C@H](C)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)nn2)C(C)[C@@H](OC(C)=O)[C@@H]1O[C@H]1OC(CC)[C@@H](O[C@H]2OC(CC)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.CCCOCCn1cc(CO[C@@H]2O[C@H](C[n+]3cc(CO[C@@H]4OC(COC(C)=O)[C@@H](O[C@H]5OC(COC(C)=O)[C@@H](O[C@H]6OC(COC(C)=O)[C@@H](C)[C@H](C)C6OC(C)=O)[C@H](C)C5OC(C)=O)[C@H](C)C4OC(C)=O)n[nH]3)[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)nn1
InChIInChI=1S/C66H88N6O25.C62H80N6O24/c1-13-25-81-26-24-71-27-48(67-69-71)30-86-64-60(95-62(80)47-22-18-15-19-23-47)56(94-61(79)46-20-16-14-17-21-46)37(4)50(90-64)29-72-28-49(68-70-72)31-85-63-58(88-44(11)77)38(5)54(52(92-63)33-83-41(8)74)97-66-59(89-45(12)78)39(6)55(53(93-66)34-84-42(9)75)96-65-57(87-43(10)76)36(3)35(2)51(91-65)32-82-40(7)73;1-13-43-49(91-61-56(84-38(11)74)54(82-36(9)72)51(45(15-3)87-61)92-62-55(83-37(10)73)53(81-35(8)71)50(80-34(7)70)44(14-2)86-62)47(79-33(6)69)31(4)59(85-43)78-30-42-27-68(66-64-42)28-46-52(90-58(76)40-24-20-17-21-25-40)48(89-57(75)39-22-18-16-19-23-39)32(5)60(88-46)77-29-41-26-67(12)65-63-41/h14-23,27-28,35-39,50-60,63-66H,13,24-26,29-34H2,1-12H3;16-27,31-32,43-56,59-62H,13-15,28-30H2,1-12H3/p+1/t35-,36-,37+,38-,39-,50+,51?,52?,53?,54-,55-,56-,57?,58?,59?,60-,63+,64+,65+,66+;31?,32-,43?,44?,45?,46+,47-,48+,49-,50-,51-,52+,53+,54+,55?,56?,59-,60-,61-,62-/m01/s1
InChIKeyIODNKLJJGAFEQF-JJJLCYQKSA-O
XLogP8.59
TPSA702.40 Ų
H-Bond Donors1
H-Bond Acceptors59
Rotatable Bonds55
Heavy Atoms189
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002659.79
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate (CID 163708336) is [(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate is CCC1O[C@@H](OCc2cn(C[C@@H]3O[C@@H](OCc4cn(C)nn4)[C@H](C)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)nn2)C(C)[C@@H](OC(C)=O)[C@@H]1O[C@H]1OC(CC)[C@@H](O[C@H]2OC(CC)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.CCCOCCn1cc(CO[C@@H]2O[C@H](C[n+]3cc(CO[C@@H]4OC(COC(C)=O)[C@@H](O[C@H]5OC(COC(C)=O)[C@@H](O[C@H]6OC(COC(C)=O)[C@@H](C)[C@H](C)C6OC(C)=O)[C@H](C)C5OC(C)=O)[C@H](C)C4OC(C)=O)n[nH]3)[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)nn1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate?
The InChIKey is IODNKLJJGAFEQF-JJJLCYQKSA-O. The full InChI is InChI=1S/C66H88N6O25.C62H80N6O24/c1-13-25-81-26-24-71-27-48(67-69-71)30-86-64-60(95-62(80)47-22-18-15-19-23-47)56(94-61(79)46-20-16-14-17-21-46)37(4)50(90-64)29-72-28-49(68-70-72)31-85-63-58(88-44(11)77)38(5)54(52(92-63)33-83-41(8)74)97-66-59(89-45(12)78)39(6)55(53(93-66)34-84-42(9)75)96-65-57(87-43(10)76)36(3)35(2)51(91-65)32-82-40(7)73;1-13-43-49(91-61-56(84-38(11)74)54(82-36(9)72)51(45(15-3)87-61)92-62-55(83-37(10)73)53(81-35(8)71)50(80-34(7)70)44(14-2)86-62)47(79-33(6)69)31(4)59(85-43)78-30-42-27-68(66-64-42)28-46-52(90-58(76)40-24-20-17-21-25-40)48(89-57(75)39-22-18-16-19-23-39)32(5)60(88-46)77-29-41-26-67(12)65-63-41/h14-23,27-28,35-39,50-60,63-66H,13,24-26,29-34H2,1-12H3;16-27,31-32,43-56,59-62H,13-15,28-30H2,1-12H3/p+1/t35-,36-,37+,38-,39-,50+,51?,52?,53?,54-,55-,56-,57?,58?,59?,60-,63+,64+,65+,66+;31?,32-,43?,44?,45?,46+,47-,48+,49-,50-,51-,52+,53+,54+,55?,56?,59-,60-,61-,62-/m01/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate?
[(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate has a molecular weight of 2659.79 g/mol, XLogP of 8.59, 55 rotatable bonds, 1 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2-[[4-[[(2R,4S,5S)-3-acetyloxy-5-[(2S,4S,5S)-3-acetyloxy-5-[(2R,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-2H-triazol-1-ium-1-yl]methyl]-5-benzoyloxy-3-methyl-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-4-yl] benzoate;[(2S,3R,4S,5R,6R)-2-[[4-[[(2R,4R,5R)-4-acetyloxy-5-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]oxy-6-ethyl-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate is sourced from PubChem (CID 163708336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).