N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

C56H108N4O8 — CID 71459632

About N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide (PubChem CID 71459632) has the molecular formula C56H108N4O8 and a molecular weight of 965.50 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
• PubChem CID: 71459632
• Molecular Formula: C56H108N4O8
• Molecular Weight: 965.50 g/mol
• Exact Mass: 964.82
• IUPAC Name: N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](Cn2cc(CCCC)nn2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C56H108N4O8/c1-4-7-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-43-51(62)57-48(52(63)49(61)42-39-37-35-33-31-19-17-15-13-11-8-5-2)46-67-56-55(66)54(65)53(64)50(68-56)45-60-44-47(58-59-60)41-9-6-3/h44,48-50,52-56,61,63-66H,4-43,45-46H2,1-3H3,(H,57,62)/t48-,49+,50+,52-,53-,54-,55+,56-/m0/s1
• InChIKey: HDAZCMRYKIVUCY-FNBNLLHXSA-N
• XLogP: 12.12
• TPSA: 179.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	965.50
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?

The IUPAC name of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide (CID 71459632) is N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide.

What is the SMILES notation for N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?

The canonical SMILES for N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](Cn2cc(CCCC)nn2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?

The InChIKey is HDAZCMRYKIVUCY-FNBNLLHXSA-N. The full InChI is InChI=1S/C56H108N4O8/c1-4-7-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-43-51(62)57-48(52(63)49(61)42-39-37-35-33-31-19-17-15-13-11-8-5-2)46-67-56-55(66)54(65)53(64)50(68-56)45-60-44-47(58-59-60)41-9-6-3/h44,48-50,52-56,61,63-66H,4-43,45-46H2,1-3H3,(H,57,62)/t48-,49+,50+,52-,53-,54-,55+,56-/m0/s1.

What are the key properties of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?

N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide has a molecular weight of 965.50 g/mol, XLogP of 12.12, 48 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide is sourced from PubChem (CID 71459632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).