N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetradecanamide

C39H75NO8 — CID 134779900

About N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetradecanamide

N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetradecanamide (PubChem CID 134779900) has the molecular formula C39H75NO8 and a molecular weight of 686.03 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetradecanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetradecanamide
• PubChem CID: 134779900
• Molecular Formula: C39H75NO8
• Molecular Weight: 686.03 g/mol
• Exact Mass: 685.55
• IUPAC Name: N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C39H75NO8/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(42)32(31-47-39-38(46)37(45)36(44)34(30-41)48-39)40-35(43)29-27-25-23-21-18-14-12-10-8-6-4-2/h26,28,32-34,36-39,41-42,44-46H,3-25,27,29-31H2,1-2H3,(H,40,43)/b28-26+/t32-,33+,34+,36+,37?,38?,39+/m0/s1
• InChIKey: XUKRPGQECLYOTB-VOHGCIOOSA-N
• XLogP: 7.00
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.03
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetradecanamide?

The IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetradecanamide (CID 134779900) is N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetradecanamide.

What is the SMILES notation for N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetradecanamide?

The canonical SMILES for N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetradecanamide is CCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCC.

What is the InChIKey of N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetradecanamide?

The InChIKey is XUKRPGQECLYOTB-VOHGCIOOSA-N. The full InChI is InChI=1S/C39H75NO8/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(42)32(31-47-39-38(46)37(45)36(44)34(30-41)48-39)40-35(43)29-27-25-23-21-18-14-12-10-8-6-4-2/h26,28,32-34,36-39,41-42,44-46H,3-25,27,29-31H2,1-2H3,(H,40,43)/b28-26+/t32-,33+,34+,36+,37?,38?,39+/m0/s1.

What are the key properties of N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetradecanamide?

N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetradecanamide has a molecular weight of 686.03 g/mol, XLogP of 7.00, 32 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetradecanamide is sourced from PubChem (CID 134779900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).