N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]octadecan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide

C38H72FNO7 — CID 164916346

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]octadecan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]octadecan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide (PubChem CID 164916346) has the molecular formula C38H72FNO7 and a molecular weight of 673.99 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]octadecan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]octadecan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide
• PubChem CID: 164916346
• Molecular Formula: C38H72FNO7
• Molecular Weight: 673.99 g/mol
• Exact Mass: 673.53
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]octadecan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC[C@H](O)[C@@H](O)CO)NC(=O)CCCCCCCCCCC12CC(F)(C1)C2
• InChI: InChI=1S/C38H72FNO7/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-32(42)36(46)31(26-47-27-34(44)33(43)25-41)40-35(45)23-20-17-14-11-12-15-18-21-24-37-28-38(39,29-37)30-37/h31-34,36,41-44,46H,2-30H2,1H3,(H,40,45)/t31-,32+,33-,34-,36-,37?,38?/m0/s1
• InChIKey: RHLCBIJVWVMDMB-XVWRTGLRSA-N
• XLogP: 6.81
• TPSA: 139.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.99
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-1-[(2S,3S)-2,3,4-trihydroxybutoxy]octadecan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]octadecan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide (CID 164916346) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]octadecan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]octadecan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]octadecan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC[C@H](O)[C@@H](O)CO)NC(=O)CCCCCCCCCCC12CC(F)(C1)C2.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]octadecan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide?

The InChIKey is RHLCBIJVWVMDMB-XVWRTGLRSA-N. The full InChI is InChI=1S/C38H72FNO7/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-32(42)36(46)31(26-47-27-34(44)33(43)25-41)40-35(45)23-20-17-14-11-12-15-18-21-24-37-28-38(39,29-37)30-37/h31-34,36,41-44,46H,2-30H2,1H3,(H,40,45)/t31-,32+,33-,34-,36-,37?,38?/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]octadecan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide?

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]octadecan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide has a molecular weight of 673.99 g/mol, XLogP of 6.81, 33 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S)-2,3,4-trihydroxybutoxy]octadecan-2-yl]-11-(3-fluoro-1-bicyclo[1.1.1]pentanyl)undecanamide is sourced from PubChem (CID 164916346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).