[(1S,2R,3R,4R,5S)-4-acetamido-1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-(6-aminohexanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

C72H120N14O32 — CID 118510873

About [(1S,2R,3R,4R,5S)-4-acetamido-1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-(6-aminohexanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate

[(1S,2R,3R,4R,5S)-4-acetamido-1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-(6-aminohexanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 118510873) has the molecular formula C72H120N14O32 and a molecular weight of 1693.82 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5S)-4-acetamido-1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-(6-aminohexanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4R,5S)-4-acetamido-1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-(6-aminohexanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
• PubChem CID: 118510873
• Molecular Formula: C72H120N14O32
• Molecular Weight: 1693.82 g/mol
• Exact Mass: 1692.82
• IUPAC Name: [(1S,2R,3R,4R,5S)-4-acetamido-1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-(6-aminohexanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
• SMILES: CC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCn3cc(COCC(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](O)[C@H]6O)nn4)(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]6O)nn4)NC(=O)CCCCCN)nn3)(O2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C72H120N14O32/c1-49(87)74-57-60(92)63(94)70(46-112-66(57)116-70)43-106-31-28-103-25-22-100-19-16-97-13-10-84-34-53(78-81-84)37-109-40-69(77-56(91)8-6-5-7-9-73,41-110-38-54-35-85(82-79-54)11-14-98-17-20-101-23-26-104-29-32-107-44-71-47-113-67(117-71)58(75-50(2)88)61(93)64(71)95)42-111-39-55-36-86(83-80-55)12-15-99-18-21-102-24-27-105-30-33-108-45-72-48-114-68(118-72)59(76-51(3)89)62(65(72)96)115-52(4)90/h34-36,57-68,92-96H,5-33,37-48,73H2,1-4H3,(H,74,87)(H,75,88)(H,76,89)(H,77,91)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68+,70+,71+,72+/m1/s1
• InChIKey: MMSZABALCDNJDY-KQEQAYKISA-N
• XLogP: -6.39
• TPSA: 555.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 64
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1693.82
LogP ≤ 5	-6.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5S)-4-acetamido-1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-(6-aminohexanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?

The IUPAC name of [(1S,2R,3R,4R,5S)-4-acetamido-1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-(6-aminohexanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate (CID 118510873) is [(1S,2R,3R,4R,5S)-4-acetamido-1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-(6-aminohexanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate.

What is the SMILES notation for [(1S,2R,3R,4R,5S)-4-acetamido-1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-(6-aminohexanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?

The canonical SMILES for [(1S,2R,3R,4R,5S)-4-acetamido-1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-(6-aminohexanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCn3cc(COCC(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](O)[C@H]6O)nn4)(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]6O)nn4)NC(=O)CCCCCN)nn3)(O2)[C@H](O)[C@@H]1O.

What is the InChIKey of [(1S,2R,3R,4R,5S)-4-acetamido-1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-(6-aminohexanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?

The InChIKey is MMSZABALCDNJDY-KQEQAYKISA-N. The full InChI is InChI=1S/C72H120N14O32/c1-49(87)74-57-60(92)63(94)70(46-112-66(57)116-70)43-106-31-28-103-25-22-100-19-16-97-13-10-84-34-53(78-81-84)37-109-40-69(77-56(91)8-6-5-7-9-73,41-110-38-54-35-85(82-79-54)11-14-98-17-20-101-23-26-104-29-32-107-44-71-47-113-67(117-71)58(75-50(2)88)61(93)64(71)95)42-111-39-55-36-86(83-80-55)12-15-99-18-21-102-24-27-105-30-33-108-45-72-48-114-68(118-72)59(76-51(3)89)62(65(72)96)115-52(4)90/h34-36,57-68,92-96H,5-33,37-48,73H2,1-4H3,(H,74,87)(H,75,88)(H,76,89)(H,77,91)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68+,70+,71+,72+/m1/s1.

What are the key properties of [(1S,2R,3R,4R,5S)-4-acetamido-1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-(6-aminohexanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate?

[(1S,2R,3R,4R,5S)-4-acetamido-1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-(6-aminohexanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 1693.82 g/mol, XLogP of -6.39, 64 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4R,5S)-4-acetamido-1-[2-[2-[2-[2-[4-[[3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-(6-aminohexanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 118510873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).