[5-acetamido-6-[6-[3-[2-[2-[2-[3-[2-[[6-[2-[2-[3-[6-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-[3-[6-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate

C111H202N10O52S2 — CID 159560207

About [5-acetamido-6-[6-[3-[2-[2-[2-[3-[2-[[6-[2-[2-[3-[6-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-[3-[6-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate

[5-acetamido-6-[6-[3-[2-[2-[2-[3-[2-[[6-[2-[2-[3-[6-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-[3-[6-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 159560207) has the molecular formula C111H202N10O52S2 and a molecular weight of 2572.99 g/mol. Its IUPAC name is [5-acetamido-6-[6-[3-[2-[2-[2-[3-[2-[[6-[2-[2-[3-[6-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-[3-[6-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [5-acetamido-6-[6-[3-[2-[2-[2-[3-[2-[[6-[2-[2-[3-[6-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-[3-[6-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 159560207
• Molecular Formula: C111H202N10O52S2
• Molecular Weight: 2572.99 g/mol
• Exact Mass: 2571.29
• IUPAC Name: [5-acetamido-6-[6-[3-[2-[2-[2-[3-[2-[[6-[2-[2-[3-[6-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-[3-[6-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CC(=O)NC1C(OCCCCCCCC(=O)CCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)CCCOCCOCCOCCC(=O)NCCCCCCOC2OC(C)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCOCCOCCOCCC(=O)NCCCCCCOC2OC(COS(=O)(=O)O)C(O)C(O)C2NC(C)=O)COCCC(=O)NCCOCCOCCOCCC(=O)NCCCCCCOC2OC(COS(=O)(=O)O)C(O)C(O)C2NC(C)=O)OC(C)C(O)C1O
• InChI: InChI=1S/C111H202N10O52S2/c1-79-99(134)103(138)95(118-81(3)122)107(170-79)164-42-20-12-7-8-16-25-85(126)27-46-149-58-66-157-70-62-153-54-38-115-92(131)32-51-161-76-111(75-160-47-28-86(127)26-24-41-148-57-65-156-67-59-150-48-29-89(128)112-35-17-9-13-21-43-165-108-96(119-82(4)123)104(139)100(135)80(2)171-108,77-162-52-33-93(132)116-39-55-154-63-71-158-68-60-151-49-30-90(129)113-36-18-10-14-22-44-166-109-97(120-83(5)124)105(140)101(136)87(172-109)73-168-174(142,143)144)78-163-53-34-94(133)117-40-56-155-64-72-159-69-61-152-50-31-91(130)114-37-19-11-15-23-45-167-110-98(121-84(6)125)106(141)102(137)88(173-110)74-169-175(145,146)147/h79-80,87-88,95-110,134-141H,7-78H2,1-6H3,(H,112,128)(H,113,129)(H,114,130)(H,115,131)(H,116,132)(H,117,133)(H,118,122)(H,119,123)(H,120,124)(H,121,125)(H,142,143,144)(H,145,146,147)
• InChIKey: XAQRUSUDNVRWQG-UHFFFAOYSA-N
• XLogP: -3.45
• TPSA: 835.70 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 50
• Rotatable Bonds: 112
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2572.99
LogP ≤ 5	-3.45
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[6-[3-[2-[2-[2-[3-[2-[[6-[2-[2-[3-[6-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-[3-[6-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [5-acetamido-6-[6-[3-[2-[2-[2-[3-[2-[[6-[2-[2-[3-[6-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-[3-[6-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 159560207) is [5-acetamido-6-[6-[3-[2-[2-[2-[3-[2-[[6-[2-[2-[3-[6-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-[3-[6-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [5-acetamido-6-[6-[3-[2-[2-[2-[3-[2-[[6-[2-[2-[3-[6-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-[3-[6-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [5-acetamido-6-[6-[3-[2-[2-[2-[3-[2-[[6-[2-[2-[3-[6-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-[3-[6-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate is CC(=O)NC1C(OCCCCCCCC(=O)CCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)CCCOCCOCCOCCC(=O)NCCCCCCOC2OC(C)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCOCCOCCOCCC(=O)NCCCCCCOC2OC(COS(=O)(=O)O)C(O)C(O)C2NC(C)=O)COCCC(=O)NCCOCCOCCOCCC(=O)NCCCCCCOC2OC(COS(=O)(=O)O)C(O)C(O)C2NC(C)=O)OC(C)C(O)C1O.

What is the InChIKey of [5-acetamido-6-[6-[3-[2-[2-[2-[3-[2-[[6-[2-[2-[3-[6-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-[3-[6-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is XAQRUSUDNVRWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H202N10O52S2/c1-79-99(134)103(138)95(118-81(3)122)107(170-79)164-42-20-12-7-8-16-25-85(126)27-46-149-58-66-157-70-62-153-54-38-115-92(131)32-51-161-76-111(75-160-47-28-86(127)26-24-41-148-57-65-156-67-59-150-48-29-89(128)112-35-17-9-13-21-43-165-108-96(119-82(4)123)104(139)100(135)80(2)171-108,77-162-52-33-93(132)116-39-55-154-63-71-158-68-60-151-49-30-90(129)113-36-18-10-14-22-44-166-109-97(120-83(5)124)105(140)101(136)87(172-109)73-168-174(142,143)144)78-163-53-34-94(133)117-40-56-155-64-72-159-69-61-152-50-31-91(130)114-37-19-11-15-23-45-167-110-98(121-84(6)125)106(141)102(137)88(173-110)74-169-175(145,146)147/h79-80,87-88,95-110,134-141H,7-78H2,1-6H3,(H,112,128)(H,113,129)(H,114,130)(H,115,131)(H,116,132)(H,117,133)(H,118,122)(H,119,123)(H,120,124)(H,121,125)(H,142,143,144)(H,145,146,147).

What are the key properties of [5-acetamido-6-[6-[3-[2-[2-[2-[3-[2-[[6-[2-[2-[3-[6-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-[3-[6-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

[5-acetamido-6-[6-[3-[2-[2-[2-[3-[2-[[6-[2-[2-[3-[6-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-[3-[6-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 2572.99 g/mol, XLogP of -3.45, 112 rotatable bonds, 20 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[6-[3-[2-[2-[2-[3-[2-[[6-[2-[2-[3-[6-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-2-[[3-[2-[2-[2-[10-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-oxodecoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[2-[2-[3-[6-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 159560207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).