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

C83H138N4O59 — CID 58385745

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

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

[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl] formate (PubChem CID 58385745) has the molecular formula C83H138N4O59 and a molecular weight of 2135.99 g/mol. Its IUPAC name is [(2S,4S,5R)-2-[(2S,4S,5S)-2-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl] formate.

Molecular Properties

Compound Name[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl] formate
PubChem CID58385745
Molecular FormulaC83H138N4O59
Molecular Weight2135.99 g/mol
Exact Mass2134.79
IUPAC Name[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl] formate
SMILESCC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@]3(OC=O)C[C@H](O)[C@@H](C)C([C@H](O)[C@@H](O)CO)O3)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(NC(C)=O)[C@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@@H](O[C@@H]3OC(CO)[C@H](O)C(O)C3O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@]5(OC=O)C[C@H](O)[C@@H](C)C([C@H](O)[C@@H](O)CO)O5)C4O)[C@H](O)C3NC(C)=O)[C@H]2O)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C83H138N4O59/c1-23-30(104)8-82(125-21-98,143-63(23)47(108)32(106)10-88)145-70-51(112)36(14-92)128-78(61(70)122)138-67-40(18-96)133-75(45(56(67)117)86-28(6)102)141-72-58(119)49(110)34(12-90)130-80(72)124-20-42-53(114)69(60(121)77(135-42)137-66-39(17-95)132-74(44(55(66)116)85-27(5)101)136-65-38(16-94)127-25(3)43(54(65)115)84-26(4)100)140-81-73(59(120)50(111)35(13-91)131-81)142-76-46(87-29(7)103)57(118)68(41(19-97)134-76)139-79-62(123)71(52(113)37(15-93)129-79)146-83(126-22-99)9-31(105)24(2)64(144-83)48(109)33(107)11-89/h21-25,30-81,88-97,104-123H,8-20H2,1-7H3,(H,84,100)(H,85,101)(H,86,102)(H,87,103)/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
InChIKeyBQUDXFBEOZTGLF-WDMREKSWSA-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 [(2S,4S,5R)-2-[(2S,4S,5S)-2-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2S)-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 [(2S,4S,5R)-2-[(2S,4S,5S)-2-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?
The IUPAC name of [(2S,4S,5R)-2-[(2S,4S,5S)-2-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl] formate (CID 58385745) is [(2S,4S,5R)-2-[(2S,4S,5S)-2-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl] formate.
What is the SMILES notation for [(2S,4S,5R)-2-[(2S,4S,5S)-2-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?
The canonical SMILES for [(2S,4S,5R)-2-[(2S,4S,5S)-2-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl] formate is CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@]3(OC=O)C[C@H](O)[C@@H](C)C([C@H](O)[C@@H](O)CO)O3)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(NC(C)=O)[C@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@@H](O[C@@H]3OC(CO)[C@H](O)C(O)C3O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@]5(OC=O)C[C@H](O)[C@@H](C)C([C@H](O)[C@@H](O)CO)O5)C4O)[C@H](O)C3NC(C)=O)[C@H]2O)OC(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,4S,5R)-2-[(2S,4S,5S)-2-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?
The InChIKey is BQUDXFBEOZTGLF-WDMREKSWSA-N. The full InChI is InChI=1S/C83H138N4O59/c1-23-30(104)8-82(125-21-98,143-63(23)47(108)32(106)10-88)145-70-51(112)36(14-92)128-78(61(70)122)138-67-40(18-96)133-75(45(56(67)117)86-28(6)102)141-72-58(119)49(110)34(12-90)130-80(72)124-20-42-53(114)69(60(121)77(135-42)137-66-39(17-95)132-74(44(55(66)116)85-27(5)101)136-65-38(16-94)127-25(3)43(54(65)115)84-26(4)100)140-81-73(59(120)50(111)35(13-91)131-81)142-76-46(87-29(7)103)57(118)68(41(19-97)134-76)139-79-62(123)71(52(113)37(15-93)129-79)146-83(126-22-99)9-31(105)24(2)64(144-83)48(109)33(107)11-89/h21-25,30-81,88-97,104-123H,8-20H2,1-7H3,(H,84,100)(H,85,101)(H,86,102)(H,87,103)/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 [(2S,4S,5R)-2-[(2S,4S,5S)-2-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?
[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2S)-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 [(2S,4S,5R)-2-[(2S,4S,5S)-2-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl] formate is sourced from PubChem (CID 58385745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).