N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide

C45H84N2O6 — CID 54319875

About N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide

N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide (PubChem CID 54319875) has the molecular formula C45H84N2O6 and a molecular weight of 749.17 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide.

Molecular Properties

• Compound Name: N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide
• PubChem CID: 54319875
• Molecular Formula: C45H84N2O6
• Molecular Weight: 749.17 g/mol
• Exact Mass: 748.63
• IUPAC Name: N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)N[C@H]1C(N(CCC)C(=O)CCCCCCCC=CCCCCCCCC)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C45H84N2O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(49)46-42-44(52)43(51)39(38-48)53-45(42)47(37-6-3)41(50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,39,42-45,48,51-52H,4-18,23-38H2,1-3H3,(H,46,49)/t39-,42-,43-,44-,45?/m1/s1
• InChIKey: SQWHTGUQTKKTFE-UXNWKBKMSA-N
• XLogP: 10.22
• TPSA: 119.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.17
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide?

The IUPAC name of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide (CID 54319875) is N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide.

What is the SMILES notation for N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide?

The canonical SMILES for N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)N[C@H]1C(N(CCC)C(=O)CCCCCCCC=CCCCCCCCC)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide?

The InChIKey is SQWHTGUQTKKTFE-UXNWKBKMSA-N. The full InChI is InChI=1S/C45H84N2O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(49)46-42-44(52)43(51)39(38-48)53-45(42)47(37-6-3)41(50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,39,42-45,48,51-52H,4-18,23-38H2,1-3H3,(H,46,49)/t39-,42-,43-,44-,45?/m1/s1.

What are the key properties of N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide?

N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide has a molecular weight of 749.17 g/mol, XLogP of 10.22, 35 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide is sourced from PubChem (CID 54319875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).