[(3R,4S,6R)-5-acetamido-6-[2-[2-[2-[[2-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate

C61H109N3O10 — CID 58069540

About [(3R,4S,6R)-5-acetamido-6-[2-[2-[2-[[2-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate

[(3R,4S,6R)-5-acetamido-6-[2-[2-[2-[[2-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 58069540) has the molecular formula C61H109N3O10 and a molecular weight of 1044.55 g/mol. Its IUPAC name is [(3R,4S,6R)-5-acetamido-6-[2-[2-[2-[[2-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-5-acetamido-6-[2-[2-[2-[[2-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
• PubChem CID: 58069540
• Molecular Formula: C61H109N3O10
• Molecular Weight: 1044.55 g/mol
• Exact Mass: 1043.81
• IUPAC Name: [(3R,4S,6R)-5-acetamido-6-[2-[2-[2-[[2-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC[C@H](CN(C)CC(=O)NCCOCCOCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2NC(C)=O)O1
• InChI: InChI=1S/C61H109N3O10/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-61(41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)72-50-56(74-61)48-64(7)49-58(67)62-42-43-68-44-45-69-46-47-70-60-59(63-54(5)65)53(4)52(3)57(73-60)51-71-55(6)66/h16-19,22-25,52-53,56-57,59-60H,8-15,20-21,26-51H2,1-7H3,(H,62,67)(H,63,65)/b18-16-,19-17-,24-22-,25-23-/t52-,53+,56+,57?,59?,60-/m1/s1
• InChIKey: UEHWKQXJTZMBDA-ZGNRMZMSSA-N
• XLogP: 12.67
• TPSA: 143.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 47
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.55
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-5-acetamido-6-[2-[2-[2-[[2-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4S,6R)-5-acetamido-6-[2-[2-[2-[[2-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate (CID 58069540) is [(3R,4S,6R)-5-acetamido-6-[2-[2-[2-[[2-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4S,6R)-5-acetamido-6-[2-[2-[2-[[2-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4S,6R)-5-acetamido-6-[2-[2-[2-[[2-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC[C@H](CN(C)CC(=O)NCCOCCOCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2NC(C)=O)O1.

What is the InChIKey of [(3R,4S,6R)-5-acetamido-6-[2-[2-[2-[[2-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The InChIKey is UEHWKQXJTZMBDA-ZGNRMZMSSA-N. The full InChI is InChI=1S/C61H109N3O10/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-61(41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)72-50-56(74-61)48-64(7)49-58(67)62-42-43-68-44-45-69-46-47-70-60-59(63-54(5)65)53(4)52(3)57(73-60)51-71-55(6)66/h16-19,22-25,52-53,56-57,59-60H,8-15,20-21,26-51H2,1-7H3,(H,62,67)(H,63,65)/b18-16-,19-17-,24-22-,25-23-/t52-,53+,56+,57?,59?,60-/m1/s1.

What are the key properties of [(3R,4S,6R)-5-acetamido-6-[2-[2-[2-[[2-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate?

[(3R,4S,6R)-5-acetamido-6-[2-[2-[2-[[2-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 1044.55 g/mol, XLogP of 12.67, 47 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-5-acetamido-6-[2-[2-[2-[[2-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 58069540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).