N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide

C38H70FNO9 — CID 174181728

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide (PubChem CID 174181728) has the molecular formula C38H70FNO9 and a molecular weight of 703.97 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide
• PubChem CID: 174181728
• Molecular Formula: C38H70FNO9
• Molecular Weight: 703.97 g/mol
• Exact Mass: 703.50
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide
• SMILES: CC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC12CC(F)(C1)C2
• InChI: InChI=1S/C38H70FNO9/c1-2-29(42)32(44)28(24-48-36-35(47)34(46)33(45)30(23-41)49-36)40-31(43)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-37-25-38(39,26-37)27-37/h28-30,32-36,41-42,44-47H,2-27H2,1H3,(H,40,43)/t28-,29+,30?,32-,33?,34?,35?,36?,37?,38?/m0/s1
• InChIKey: DCXRSRDWLUCAOA-QOYHEFBASA-N
• XLogP: 5.11
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.97
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	7
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)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide (CID 174181728) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide is CC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC12CC(F)(C1)C2.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide?

The InChIKey is DCXRSRDWLUCAOA-QOYHEFBASA-N. The full InChI is InChI=1S/C38H70FNO9/c1-2-29(42)32(44)28(24-48-36-35(47)34(46)33(45)30(23-41)49-36)40-31(43)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-37-25-38(39,26-37)27-37/h28-30,32-36,41-42,44-47H,2-27H2,1H3,(H,40,43)/t28-,29+,30?,32-,33?,34?,35?,36?,37?,38?/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide?

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide has a molecular weight of 703.97 g/mol, XLogP of 5.11, 29 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-21-(3-fluoro-1-bicyclo[1.1.1]pentanyl)henicosanamide is sourced from PubChem (CID 174181728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).