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

C41H72FNO9 — CID 118557579

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

[(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 11-(4-fluorophenyl)undecanoate (PubChem CID 118557579) has the molecular formula C41H72FNO9 and a molecular weight of 742.02 g/mol. Its IUPAC name is [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 11-(4-fluorophenyl)undecanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 11-(4-fluorophenyl)undecanoate
• PubChem CID: 118557579
• Molecular Formula: C41H72FNO9
• Molecular Weight: 742.02 g/mol
• Exact Mass: 741.52
• IUPAC Name: [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 11-(4-fluorophenyl)undecanoate
• SMILES: CCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCCCCCCc1ccc(F)cc1)[C@@H](O)[C@@H](N)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C41H72FNO9/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-34(37(46)33(43)30-50-41-40(49)39(48)38(47)35(29-44)52-41)51-36(45)24-21-18-15-12-11-13-16-19-22-31-25-27-32(42)28-26-31/h25-28,33-35,37-41,44,46-49H,2-24,29-30,43H2,1H3/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1
• InChIKey: JHGLZDFNQUCKPF-IWVUWWQKSA-N
• XLogP: 6.39
• TPSA: 171.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.02
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 11-(4-fluorophenyl)undecanoate (CID 118557579) is [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 11-(4-fluorophenyl)undecanoate.

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

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

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

The InChIKey is JHGLZDFNQUCKPF-IWVUWWQKSA-N. The full InChI is InChI=1S/C41H72FNO9/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-34(37(46)33(43)30-50-41-40(49)39(48)38(47)35(29-44)52-41)51-36(45)24-21-18-15-12-11-13-16-19-22-31-25-27-32(42)28-26-31/h25-28,33-35,37-41,44,46-49H,2-24,29-30,43H2,1H3/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1.

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

[(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 11-(4-fluorophenyl)undecanoate has a molecular weight of 742.02 g/mol, XLogP of 6.39, 31 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 11-(4-fluorophenyl)undecanoate is sourced from PubChem (CID 118557579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).