[(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate

C83H138N4O59 — CID 158829757

IUPAC[(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate
SMILESCC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO[C@]3(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)C2O)[C@H](CO)O[C@H]1OC1[C@@H](OCC2O[C@@H](O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](C)[C@@H](NC(C)=O)C4O)[C@@H](NC(C)=O)C3O)[C@H](O)C(O[C@H]3OC(CO)[C@@H](O)C(O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@]5(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@@H]2O)OC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C83H138N4O59/c1-23-30(102)8-82(127-21-96,145-65(23)47(106)32(104)10-88)125-19-41-51(110)58(117)62(121)77(136-41)139-68-37(15-93)133-75(45(56(68)115)86-28(6)100)143-72-60(119)49(108)34(12-90)130-80(72)124-18-40-53(112)71(64(123)79(135-40)141-70-39(17-95)132-74(44(55(70)114)85-27(5)99)138-67-36(14-92)129-25(3)43(54(67)113)84-26(4)98)142-81-73(61(120)50(109)35(13-91)131-81)144-76-46(87-29(7)101)57(116)69(38(16-94)134-76)140-78-63(122)59(118)52(111)42(137-78)20-126-83(128-22-97)9-31(103)24(2)66(146-83)48(107)33(105)11-89/h21-25,30-81,88-95,102-123H,8-20H2,1-7H3,(H,84,98)(H,85,99)(H,86,100)(H,87,101)/t23-,24-,25+,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?,56?,57-,58+,59+,60+,61?,62?,63?,64-,65?,66?,67-,68-,69-,70-,71?,72?,73?,74+,75+,76+,77+,78+,79+,80+,81-,82+,83+/m1/s1
InChIKeyIWWYAZVXDLYBJI-RGPIIEFVSA-N
MW2135.99 g/mol
LogP-22.28
Rot. Bonds43

About [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate

[(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate (PubChem CID 158829757) has the molecular formula C83H138N4O59 and a molecular weight of 2135.99 g/mol. Its IUPAC name is [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate.

Molecular Properties

Compound Name[(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate
PubChem CID158829757
Molecular FormulaC83H138N4O59
Molecular Weight2135.99 g/mol
Exact Mass2134.79
IUPAC Name[(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate
SMILESCC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO[C@]3(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)C2O)[C@H](CO)O[C@H]1OC1[C@@H](OCC2O[C@@H](O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](C)[C@@H](NC(C)=O)C4O)[C@@H](NC(C)=O)C3O)[C@H](O)C(O[C@H]3OC(CO)[C@@H](O)C(O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@]5(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@@H]2O)OC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C83H138N4O59/c1-23-30(102)8-82(127-21-96,145-65(23)47(106)32(104)10-88)125-19-41-51(110)58(117)62(121)77(136-41)139-68-37(15-93)133-75(45(56(68)115)86-28(6)100)143-72-60(119)49(108)34(12-90)130-80(72)124-18-40-53(112)71(64(123)79(135-40)141-70-39(17-95)132-74(44(55(70)114)85-27(5)99)138-67-36(14-92)129-25(3)43(54(67)113)84-26(4)98)142-81-73(61(120)50(109)35(13-91)131-81)144-76-46(87-29(7)101)57(116)69(38(16-94)134-76)140-78-63(122)59(118)52(111)42(137-78)20-126-83(128-22-97)9-31(103)24(2)66(146-83)48(107)33(105)11-89/h21-25,30-81,88-95,102-123H,8-20H2,1-7H3,(H,84,98)(H,85,99)(H,86,100)(H,87,101)/t23-,24-,25+,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?,56?,57-,58+,59+,60+,61?,62?,63?,64-,65?,66?,67-,68-,69-,70-,71?,72?,73?,74+,75+,76+,77+,78+,79+,80+,81-,82+,83+/m1/s1
InChIKeyIWWYAZVXDLYBJI-RGPIIEFVSA-N
XLogP-22.28
TPSA969.73 Ų
H-Bond Donors34
H-Bond Acceptors59
Rotatable Bonds43
Heavy Atoms146
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002135.99
LogP ≤ 5-22.28
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?
The IUPAC name of [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate (CID 158829757) is [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate.
What is the SMILES notation for [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?
The canonical SMILES for [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate is CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO[C@]3(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)C2O)[C@H](CO)O[C@H]1OC1[C@@H](OCC2O[C@@H](O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](C)[C@@H](NC(C)=O)C4O)[C@@H](NC(C)=O)C3O)[C@H](O)C(O[C@H]3OC(CO)[C@@H](O)C(O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@]5(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@@H]2O)OC(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?
The InChIKey is IWWYAZVXDLYBJI-RGPIIEFVSA-N. The full InChI is InChI=1S/C83H138N4O59/c1-23-30(102)8-82(127-21-96,145-65(23)47(106)32(104)10-88)125-19-41-51(110)58(117)62(121)77(136-41)139-68-37(15-93)133-75(45(56(68)115)86-28(6)100)143-72-60(119)49(108)34(12-90)130-80(72)124-18-40-53(112)71(64(123)79(135-40)141-70-39(17-95)132-74(44(55(70)114)85-27(5)99)138-67-36(14-92)129-25(3)43(54(67)113)84-26(4)98)142-81-73(61(120)50(109)35(13-91)131-81)144-76-46(87-29(7)101)57(116)69(38(16-94)134-76)140-78-63(122)59(118)52(111)42(137-78)20-126-83(128-22-97)9-31(103)24(2)66(146-83)48(107)33(105)11-89/h21-25,30-81,88-95,102-123H,8-20H2,1-7H3,(H,84,98)(H,85,99)(H,86,100)(H,87,101)/t23-,24-,25+,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?,56?,57-,58+,59+,60+,61?,62?,63?,64-,65?,66?,67-,68-,69-,70-,71?,72?,73?,74+,75+,76+,77+,78+,79+,80+,81-,82+,83+/m1/s1.
What are the key properties of [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?
[(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate has a molecular weight of 2135.99 g/mol, XLogP of -22.28, 43 rotatable bonds, 34 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(2S,3S,6S)-5-acetamido-6-[(2S,4S,5S)-2-[[(3R,5R,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate is sourced from PubChem (CID 158829757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).