N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

C58H63NO6 — CID 159985752

About N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (PubChem CID 159985752) has the molecular formula C58H63NO6 and a molecular weight of 870.14 g/mol. Its IUPAC name is N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
• PubChem CID: 159985752
• Molecular Formula: C58H63NO6
• Molecular Weight: 870.14 g/mol
• Exact Mass: 869.47
• IUPAC Name: N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N(C)[C@@H](CO[C@H]1OC(COC)[C@H](C)[C@H](C)C1C)[C@@H]1OC(C)(C)O[C@@H]1C=CCCCCCCCCCCCC
• InChI: InChI=1S/C58H63NO6/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-55(60)59(8)52(47-62-57-51(5)49(3)50(4)54(63-57)48-61-9)56-53(64-58(6,7)65-56)45-43-41-39-37-35-23-21-19-17-15-13-11-2/h43,45,49-54,56-57H,11,13,15,17,19,21,23,35,37,39,41,47-48H2,1-9H3/t49-,50+,51?,52-,53+,54?,56-,57-/m0/s1
• InChIKey: KAVRYTNOFABHCT-WXIDNOMISA-N
• XLogP: 7.56
• TPSA: 66.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.14
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The IUPAC name of N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (CID 159985752) is N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

What is the SMILES notation for N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The canonical SMILES for N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N(C)[C@@H](CO[C@H]1OC(COC)[C@H](C)[C@H](C)C1C)[C@@H]1OC(C)(C)O[C@@H]1C=CCCCCCCCCCCCC.

What is the InChIKey of N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The InChIKey is KAVRYTNOFABHCT-WXIDNOMISA-N. The full InChI is InChI=1S/C58H63NO6/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-55(60)59(8)52(47-62-57-51(5)49(3)50(4)54(63-57)48-61-9)56-53(64-58(6,7)65-56)45-43-41-39-37-35-23-21-19-17-15-13-11-2/h43,45,49-54,56-57H,11,13,15,17,19,21,23,35,37,39,41,47-48H2,1-9H3/t49-,50+,51?,52-,53+,54?,56-,57-/m0/s1.

What are the key properties of N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide has a molecular weight of 870.14 g/mol, XLogP of 7.56, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is sourced from PubChem (CID 159985752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).