N-[(2R,3R)-3-fluoro-7,7-dimethyl-1-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octan-2-yl]hexacosanamide

C42H82FNO6 — CID 24963375

About N-[(2R,3R)-3-fluoro-7,7-dimethyl-1-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octan-2-yl]hexacosanamide

N-[(2R,3R)-3-fluoro-7,7-dimethyl-1-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octan-2-yl]hexacosanamide (PubChem CID 24963375) has the molecular formula C42H82FNO6 and a molecular weight of 716.12 g/mol. Its IUPAC name is N-[(2R,3R)-3-fluoro-7,7-dimethyl-1-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octan-2-yl]hexacosanamide.

Molecular Properties

• Compound Name: N-[(2R,3R)-3-fluoro-7,7-dimethyl-1-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octan-2-yl]hexacosanamide
• PubChem CID: 24963375
• Molecular Formula: C42H82FNO6
• Molecular Weight: 716.12 g/mol
• Exact Mass: 715.61
• IUPAC Name: N-[(2R,3R)-3-fluoro-7,7-dimethyl-1-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octan-2-yl]hexacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](F)CCCC(C)(C)C
• InChI: InChI=1S/C42H82FNO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-38(46)44-35(34(43)29-28-31-42(2,3)4)32-36-39(47)41(49)40(48)37(33-45)50-36/h34-37,39-41,45,47-49H,5-33H2,1-4H3,(H,44,46)/t34-,35-,36?,37-,39+,40+,41-/m1/s1
• InChIKey: ZCQDUCMAGSBPIU-PDGHBJDUSA-N
• XLogP: 9.64
• TPSA: 119.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.12
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3-fluoro-7,7-dimethyl-1-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octan-2-yl]hexacosanamide?

The IUPAC name of N-[(2R,3R)-3-fluoro-7,7-dimethyl-1-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octan-2-yl]hexacosanamide (CID 24963375) is N-[(2R,3R)-3-fluoro-7,7-dimethyl-1-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octan-2-yl]hexacosanamide.

What is the SMILES notation for N-[(2R,3R)-3-fluoro-7,7-dimethyl-1-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octan-2-yl]hexacosanamide?

The canonical SMILES for N-[(2R,3R)-3-fluoro-7,7-dimethyl-1-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](F)CCCC(C)(C)C.

What is the InChIKey of N-[(2R,3R)-3-fluoro-7,7-dimethyl-1-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octan-2-yl]hexacosanamide?

The InChIKey is ZCQDUCMAGSBPIU-PDGHBJDUSA-N. The full InChI is InChI=1S/C42H82FNO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-38(46)44-35(34(43)29-28-31-42(2,3)4)32-36-39(47)41(49)40(48)37(33-45)50-36/h34-37,39-41,45,47-49H,5-33H2,1-4H3,(H,44,46)/t34-,35-,36?,37-,39+,40+,41-/m1/s1.

What are the key properties of N-[(2R,3R)-3-fluoro-7,7-dimethyl-1-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octan-2-yl]hexacosanamide?

N-[(2R,3R)-3-fluoro-7,7-dimethyl-1-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octan-2-yl]hexacosanamide has a molecular weight of 716.12 g/mol, XLogP of 9.64, 32 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-3-fluoro-7,7-dimethyl-1-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octan-2-yl]hexacosanamide is sourced from PubChem (CID 24963375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).