[1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-[6-(6-hydroxyhexanoylamino)hexanoylamino]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

C86H137N13O38 — CID 123279289

About [1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-[6-(6-hydroxyhexanoylamino)hexanoylamino]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

[1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-[6-(6-hydroxyhexanoylamino)hexanoylamino]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 123279289) has the molecular formula C86H137N13O38 and a molecular weight of 1961.10 g/mol. Its IUPAC name is [1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-[6-(6-hydroxyhexanoylamino)hexanoylamino]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

• Compound Name: [1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-[6-(6-hydroxyhexanoylamino)hexanoylamino]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
• PubChem CID: 123279289
• Molecular Formula: C86H137N13O38
• Molecular Weight: 1961.10 g/mol
• Exact Mass: 1959.92
• IUPAC Name: [1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-[6-(6-hydroxyhexanoylamino)hexanoylamino]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
• SMILES: CC(=O)NC1C2OCC(COCCOCCOCCOCCn3cc(COCC(COCc4cn(CCOCCOCCOCCOCC56COC(CC(OC(C)=O)C5OC(C)=O)O6)nn4)(COCc4cn(CCOCCOCCOCCOCC56COC(O5)C(NC(C)=O)C(OC(C)=O)C6OC(C)=O)nn4)NC(=O)CCCCCNC(=O)CCCCCO)nn3)(O2)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C86H137N13O38/c1-59(101)88-74-76(130-62(4)104)79(133-65(7)107)85(57-127-81(74)136-85)54-121-41-38-118-35-32-115-29-26-112-23-19-98-45-68(92-95-98)48-124-51-83(90-72(110)16-11-9-13-17-87-71(109)15-12-10-14-21-100,50-123-47-67-44-97(94-91-67)18-22-111-25-28-114-31-34-117-37-40-120-53-84-56-126-73(135-84)43-70(129-61(3)103)78(84)132-64(6)106)52-125-49-69-46-99(96-93-69)20-24-113-27-30-116-33-36-119-39-42-122-55-86-58-128-82(137-86)75(89-60(2)102)77(131-63(5)105)80(86)134-66(8)108/h44-46,70,73-82,100H,9-43,47-58H2,1-8H3,(H,87,109)(H,88,101)(H,89,102)(H,90,110)
• InChIKey: SIAKKKJUMYCEJG-UHFFFAOYSA-N
• XLogP: -1.94
• TPSA: 580.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 47
• Rotatable Bonds: 74
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1961.10
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-[6-(6-hydroxyhexanoylamino)hexanoylamino]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?

The IUPAC name of [1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-[6-(6-hydroxyhexanoylamino)hexanoylamino]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (CID 123279289) is [1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-[6-(6-hydroxyhexanoylamino)hexanoylamino]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.

What is the SMILES notation for [1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-[6-(6-hydroxyhexanoylamino)hexanoylamino]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?

The canonical SMILES for [1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-[6-(6-hydroxyhexanoylamino)hexanoylamino]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)NC1C2OCC(COCCOCCOCCOCCn3cc(COCC(COCc4cn(CCOCCOCCOCCOCC56COC(CC(OC(C)=O)C5OC(C)=O)O6)nn4)(COCc4cn(CCOCCOCCOCCOCC56COC(O5)C(NC(C)=O)C(OC(C)=O)C6OC(C)=O)nn4)NC(=O)CCCCCNC(=O)CCCCCO)nn3)(O2)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-[6-(6-hydroxyhexanoylamino)hexanoylamino]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?

The InChIKey is SIAKKKJUMYCEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H137N13O38/c1-59(101)88-74-76(130-62(4)104)79(133-65(7)107)85(57-127-81(74)136-85)54-121-41-38-118-35-32-115-29-26-112-23-19-98-45-68(92-95-98)48-124-51-83(90-72(110)16-11-9-13-17-87-71(109)15-12-10-14-21-100,50-123-47-67-44-97(94-91-67)18-22-111-25-28-114-31-34-117-37-40-120-53-84-56-126-73(135-84)43-70(129-61(3)103)78(84)132-64(6)106)52-125-49-69-46-99(96-93-69)20-24-113-27-30-116-33-36-119-39-42-122-55-86-58-128-82(137-86)75(89-60(2)102)77(131-63(5)105)80(86)134-66(8)108/h44-46,70,73-82,100H,9-43,47-58H2,1-8H3,(H,87,109)(H,88,101)(H,89,102)(H,90,110).

What are the key properties of [1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-[6-(6-hydroxyhexanoylamino)hexanoylamino]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?

[1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-[6-(6-hydroxyhexanoylamino)hexanoylamino]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 1961.10 g/mol, XLogP of -1.94, 74 rotatable bonds, 5 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[(4-acetamido-2,3-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-[6-(6-hydroxyhexanoylamino)hexanoylamino]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 123279289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).