N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide

C38H58FNO9 — CID 135134068

About N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide

N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide (PubChem CID 135134068) has the molecular formula C38H58FNO9 and a molecular weight of 691.88 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide
• PubChem CID: 135134068
• Molecular Formula: C38H58FNO9
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.41
• IUPAC Name: N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)CC(O)[C@@H]1O)NC(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
• InChI: InChI=1S/C38H58FNO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-33(42)36(45)32(26-47-38-37(46)34(43)24-31(25-41)49-38)40-35(44)23-27-15-19-29(20-16-27)48-30-21-17-28(39)18-22-30/h15-22,31-34,36-38,41-43,45-46H,2-14,23-26H2,1H3,(H,40,44)/t31?,32-,33+,34?,36-,37-,38-/m0/s1
• InChIKey: XALINQTXXCORHM-FCPOGWNESA-N
• XLogP: 5.30
• TPSA: 157.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.88
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	6
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)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide?

The IUPAC name of N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide (CID 135134068) is N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide.

What is the SMILES notation for N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide?

The canonical SMILES for N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)CC(O)[C@@H]1O)NC(=O)Cc1ccc(Oc2ccc(F)cc2)cc1.

What is the InChIKey of N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide?

The InChIKey is XALINQTXXCORHM-FCPOGWNESA-N. The full InChI is InChI=1S/C38H58FNO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-33(42)36(45)32(26-47-38-37(46)34(43)24-31(25-41)49-38)40-35(44)23-27-15-19-29(20-16-27)48-30-21-17-28(39)18-22-30/h15-22,31-34,36-38,41-43,45-46H,2-14,23-26H2,1H3,(H,40,44)/t31?,32-,33+,34?,36-,37-,38-/m0/s1.

What are the key properties of N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide?

N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide has a molecular weight of 691.88 g/mol, XLogP of 5.30, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-1-[(2S,3S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-[4-(4-fluorophenoxy)phenyl]acetamide is sourced from PubChem (CID 135134068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).