N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen

C60H118N4O14 — CID 170901878

About N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen

N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen (PubChem CID 170901878) has the molecular formula C60H118N4O14 and a molecular weight of 1119.62 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen
• PubChem CID: 170901878
• Molecular Formula: C60H118N4O14
• Molecular Weight: 1119.62 g/mol
• Exact Mass: 1118.86
• IUPAC Name: N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(=O)COCCOCCOCCNC(=O)CON)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C60H70N4O14.24H2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-53(66)64-50(56(69)51(65)38-36-34-32-30-28-16-14-12-10-8-6-4-2)47-76-60-59(72)58(71)57(70)52(78-60)46-63-54(67)48-75-45-44-74-43-42-73-41-40-62-55(68)49-77-61;;;;;;;;;;;;;;;;;;;;;;;;/h50-52,56-60,65,69-72H,4,6,8,10,12,14,16,28,30,32,34,36,38,40-49,61H2,1-2H3,(H,62,68)(H,63,67)(H,64,66);24*1H/t50-,51+,52+,56-,57-,58-,59?,60-;;;;;;;;;;;;;;;;;;;;;;;;/m0......................../s1
• InChIKey: GSVQBXDCIGYMGJ-AAGOWDFCSA-N
• XLogP: 5.25
• TPSA: 269.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1119.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen?

The IUPAC name of N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen (CID 170901878) is N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen.

What is the SMILES notation for N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen?

The canonical SMILES for N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(=O)COCCOCCOCCNC(=O)CON)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen?

The InChIKey is GSVQBXDCIGYMGJ-AAGOWDFCSA-N. The full InChI is InChI=1S/C60H70N4O14.24H2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-53(66)64-50(56(69)51(65)38-36-34-32-30-28-16-14-12-10-8-6-4-2)47-76-60-59(72)58(71)57(70)52(78-60)46-63-54(67)48-75-45-44-74-43-42-73-41-40-62-55(68)49-77-61;;;;;;;;;;;;;;;;;;;;;;;;/h50-52,56-60,65,69-72H,4,6,8,10,12,14,16,28,30,32,34,36,38,40-49,61H2,1-2H3,(H,62,68)(H,63,67)(H,64,66);24*1H/t50-,51+,52+,56-,57-,58-,59?,60-;;;;;;;;;;;;;;;;;;;;;;;;/m0......................../s1.

What are the key properties of N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen?

N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen has a molecular weight of 1119.62 g/mol, XLogP of 5.25, 34 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-1-[(2S,4S,5R,6R)-6-[[[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen is sourced from PubChem (CID 170901878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).