11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide

C41H72FNO8 — CID 70927626

About 11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide

11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide (PubChem CID 70927626) has the molecular formula C41H72FNO8 and a molecular weight of 726.02 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide.

Molecular Properties

• Compound Name: 11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide
• PubChem CID: 70927626
• Molecular Formula: C41H72FNO8
• Molecular Weight: 726.02 g/mol
• Exact Mass: 725.52
• IUPAC Name: 11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide
• SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)C(O)C1O)NC(=O)CCCCCCCCCCc1ccc(F)cc1
• InChI: InChI=1S/C41H72FNO8/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-24-35(45)34(31-50-41-40(49)39(48)38(47)36(30-44)51-41)43-37(46)25-22-19-16-13-12-14-17-20-23-32-26-28-33(42)29-27-32/h26-29,34-36,38-41,44-45,47-49H,2-25,30-31H2,1H3,(H,43,46)/t34-,35+,36?,38-,39?,40?,41-/m0/s1
• InChIKey: VPYRTJABDKAUTP-ZVIKLMMLSA-N
• XLogP: 7.02
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.02
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide?

The IUPAC name of 11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide (CID 70927626) is 11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide.

What is the SMILES notation for 11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide?

The canonical SMILES for 11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide is CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)C(O)C1O)NC(=O)CCCCCCCCCCc1ccc(F)cc1.

What is the InChIKey of 11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide?

The InChIKey is VPYRTJABDKAUTP-ZVIKLMMLSA-N. The full InChI is InChI=1S/C41H72FNO8/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-24-35(45)34(31-50-41-40(49)39(48)38(47)36(30-44)51-41)43-37(46)25-22-19-16-13-12-14-17-20-23-32-26-28-33(42)29-27-32/h26-29,34-36,38-41,44-45,47-49H,2-25,30-31H2,1H3,(H,43,46)/t34-,35+,36?,38-,39?,40?,41-/m0/s1.

What are the key properties of 11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide?

11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide has a molecular weight of 726.02 g/mol, XLogP of 7.02, 31 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-fluorophenyl)-N-[(2S,3R)-3-hydroxy-1-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide is sourced from PubChem (CID 70927626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).