N-[(2S,3R)-3-fluoro-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen

C38H74FNO7 — CID 159631574

About N-[(2S,3R)-3-fluoro-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen

N-[(2S,3R)-3-fluoro-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen (PubChem CID 159631574) has the molecular formula C38H74FNO7 and a molecular weight of 676.01 g/mol. Its IUPAC name is N-[(2S,3R)-3-fluoro-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-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-fluoro-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen
• PubChem CID: 159631574
• Molecular Formula: C38H74FNO7
• Molecular Weight: 676.01 g/mol
• Exact Mass: 675.54
• IUPAC Name: N-[(2S,3R)-3-fluoro-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-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]1OC(CO)[C@H](O)[C@H](O)C1O)[C@H](F)CCC.[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/C38H26FNO7.24H2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-34(42)40-32(31(39)27-4-2)30-46-38-37(45)36(44)35(43)33(29-41)47-38;;;;;;;;;;;;;;;;;;;;;;;;/h31-33,35-38,41,43-45H,4,27,29-30H2,1-2H3,(H,40,42);24*1H/t31-,32+,33?,35+,36+,37?,38+;;;;;;;;;;;;;;;;;;;;;;;;/m1......................../s1
• InChIKey: MPESKELPDIUPCY-MTWGGXBZSA-N
• XLogP: 4.39
• TPSA: 128.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.01
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-fluoro-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-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-fluoro-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen (CID 159631574) is N-[(2S,3R)-3-fluoro-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-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-fluoro-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-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-fluoro-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-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]1OC(CO)[C@H](O)[C@H](O)C1O)[C@H](F)CCC.[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-fluoro-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen?

The InChIKey is MPESKELPDIUPCY-MTWGGXBZSA-N. The full InChI is InChI=1S/C38H26FNO7.24H2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-34(42)40-32(31(39)27-4-2)30-46-38-37(45)36(44)35(43)33(29-41)47-38;;;;;;;;;;;;;;;;;;;;;;;;/h31-33,35-38,41,43-45H,4,27,29-30H2,1-2H3,(H,40,42);24*1H/t31-,32+,33?,35+,36+,37?,38+;;;;;;;;;;;;;;;;;;;;;;;;/m1......................../s1.

What are the key properties of N-[(2S,3R)-3-fluoro-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen?

N-[(2S,3R)-3-fluoro-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen has a molecular weight of 676.01 g/mol, XLogP of 4.39, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-fluoro-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen is sourced from PubChem (CID 159631574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).