N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-[2-fluoro-4-(4-fluorophenoxy)phenyl]undecanamide

C47H75F2NO10 — CID 121277629

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-[2-fluoro-4-(4-fluorophenoxy)phenyl]undecanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-[2-fluoro-4-(4-fluorophenoxy)phenyl]undecanamide (PubChem CID 121277629) has the molecular formula C47H75F2NO10 and a molecular weight of 852.11 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-[2-fluoro-4-(4-fluorophenoxy)phenyl]undecanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-[2-fluoro-4-(4-fluorophenoxy)phenyl]undecanamide
• PubChem CID: 121277629
• Molecular Formula: C47H75F2NO10
• Molecular Weight: 852.11 g/mol
• Exact Mass: 851.54
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-[2-fluoro-4-(4-fluorophenoxy)phenyl]undecanamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)CCCCCCCCCCc1ccc(Oc2ccc(F)cc2)cc1F
• InChI: InChI=1S/C47H75F2NO10/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-40(52)43(54)39(33-58-47-46(57)45(56)44(55)41(32-51)60-47)50-42(53)24-21-18-15-12-11-13-16-19-22-34-25-28-37(31-38(34)49)59-36-29-26-35(48)27-30-36/h25-31,39-41,43-47,51-52,54-57H,2-24,32-33H2,1H3,(H,50,53)/t39-,40+,41?,43-,44-,45-,46?,47-/m0/s1
• InChIKey: CNVBDIUKUVNXHP-FHFJKWIOSA-N
• XLogP: 7.92
• TPSA: 178.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.11
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	7
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 N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-[2-fluoro-4-(4-fluorophenoxy)phenyl]undecanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-[2-fluoro-4-(4-fluorophenoxy)phenyl]undecanamide (CID 121277629) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-[2-fluoro-4-(4-fluorophenoxy)phenyl]undecanamide.

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

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-[2-fluoro-4-(4-fluorophenoxy)phenyl]undecanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)CCCCCCCCCCc1ccc(Oc2ccc(F)cc2)cc1F.

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

The InChIKey is CNVBDIUKUVNXHP-FHFJKWIOSA-N. The full InChI is InChI=1S/C47H75F2NO10/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-40(52)43(54)39(33-58-47-46(57)45(56)44(55)41(32-51)60-47)50-42(53)24-21-18-15-12-11-13-16-19-22-34-25-28-37(31-38(34)49)59-36-29-26-35(48)27-30-36/h25-31,39-41,43-47,51-52,54-57H,2-24,32-33H2,1H3,(H,50,53)/t39-,40+,41?,43-,44-,45-,46?,47-/m0/s1.

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

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-[2-fluoro-4-(4-fluorophenoxy)phenyl]undecanamide has a molecular weight of 852.11 g/mol, XLogP of 7.92, 33 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-[2-fluoro-4-(4-fluorophenoxy)phenyl]undecanamide is sourced from PubChem (CID 121277629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).