N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide

C52H95NO9 — CID 153423637

About N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide

N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide (PubChem CID 153423637) has the molecular formula C52H95NO9 and a molecular weight of 878.33 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide
• PubChem CID: 153423637
• Molecular Formula: C52H95NO9
• Molecular Weight: 878.33 g/mol
• Exact Mass: 877.70
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C52H95NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-35-40-47(56)53-44(42-61-52-51(60)50(59)49(58)46(41-54)62-52)48(57)45(55)39-34-28-25-23-22-24-27-31-36-43-37-32-30-33-38-43/h30,32-33,37-38,44-46,48-52,54-55,57-60H,2-29,31,34-36,39-42H2,1H3,(H,53,56)/t44-,45+,46?,48-,49-,50-,51?,52-/m0/s1
• InChIKey: QDUCOKDHQCOICH-ACPWGHHISA-N
• XLogP: 10.15
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.33
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide (CID 153423637) is N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCc1ccccc1.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide?

The InChIKey is QDUCOKDHQCOICH-ACPWGHHISA-N. The full InChI is InChI=1S/C52H95NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-35-40-47(56)53-44(42-61-52-51(60)50(59)49(58)46(41-54)62-52)48(57)45(55)39-34-28-25-23-22-24-27-31-36-43-37-32-30-33-38-43/h30,32-33,37-38,44-46,48-52,54-55,57-60H,2-29,31,34-36,39-42H2,1H3,(H,53,56)/t44-,45+,46?,48-,49-,50-,51?,52-/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide?

N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide has a molecular weight of 878.33 g/mol, XLogP of 10.15, 42 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide is sourced from PubChem (CID 153423637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).