N-[(2S,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen

C57H105NO4 — CID 158542930

About N-[(2S,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen

N-[(2S,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen (PubChem CID 158542930) has the molecular formula C57H105NO4 and a molecular weight of 868.47 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen
• PubChem CID: 158542930
• Molecular Formula: C57H105NO4
• Molecular Weight: 868.47 g/mol
• Exact Mass: 867.80
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen
• SMILES: C=CCC1O[C@H](OC[C@H](NC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC)[C@H](O)CCCCCCCCCCCCCC)[C@@H](C=C)C(C=C)[C@H]1C=C.[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/C57H57NO4.24H2/c1-7-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-48-56(60)58-53(54(59)47-44-42-40-38-36-24-22-20-18-16-14-8-2)49-61-57-52(12-6)50(10-4)51(11-5)55(62-57)46-9-3;;;;;;;;;;;;;;;;;;;;;;;;/h9-12,50-55,57,59H,3-6,8,14,16,18,20,22,24,36,38,40,42,44,46-47,49H2,1-2H3,(H,58,60);24*1H/t50?,51-,52+,53+,54-,55?,57+;;;;;;;;;;;;;;;;;;;;;;;;/m1......................../s1
• InChIKey: HOTBOQSPIQBNPR-HKSFXQPISA-N
• XLogP: 13.61
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.47
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen (CID 158542930) is N-[(2S,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-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,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen is C=CCC1O[C@H](OC[C@H](NC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC)[C@H](O)CCCCCCCCCCCCCC)[C@@H](C=C)C(C=C)[C@H]1C=C.[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,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen?

The InChIKey is HOTBOQSPIQBNPR-HKSFXQPISA-N. The full InChI is InChI=1S/C57H57NO4.24H2/c1-7-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-48-56(60)58-53(54(59)47-44-42-40-38-36-24-22-20-18-16-14-8-2)49-61-57-52(12-6)50(10-4)51(11-5)55(62-57)46-9-3;;;;;;;;;;;;;;;;;;;;;;;;/h9-12,50-55,57,59H,3-6,8,14,16,18,20,22,24,36,38,40,42,44,46-47,49H2,1-2H3,(H,58,60);24*1H/t50?,51-,52+,53+,54-,55?,57+;;;;;;;;;;;;;;;;;;;;;;;;/m1......................../s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen?

N-[(2S,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen has a molecular weight of 868.47 g/mol, XLogP of 13.61, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-[(2S,3S,5R)-3,4,5-tris(ethenyl)-6-prop-2-enyloxan-2-yl]oxyheptadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen is sourced from PubChem (CID 158542930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).