N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-26-fluoroheptacos-26-enamide

C39H74FNO9 — CID 174184110

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-26-fluoroheptacos-26-enamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-26-fluoroheptacos-26-enamide (PubChem CID 174184110) has the molecular formula C39H74FNO9 and a molecular weight of 720.02 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]-26-fluoroheptacos-26-enamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-26-fluoroheptacos-26-enamide
• PubChem CID: 174184110
• Molecular Formula: C39H74FNO9
• Molecular Weight: 720.02 g/mol
• Exact Mass: 719.53
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-26-fluoroheptacos-26-enamide
• SMILES: C=C(F)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@H](O)CC
• InChI: InChI=1S/C39H74FNO9/c1-3-32(43)35(45)31(29-49-39-38(48)37(47)36(46)33(28-42)50-39)41-34(44)27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-30(2)40/h31-33,35-39,42-43,45-48H,2-29H2,1H3,(H,41,44)/t31-,32+,33?,35-,36?,37?,38?,39?/m0/s1
• InChIKey: NOSCDIJTKNYZJX-LNBMTWMWSA-N
• XLogP: 6.27
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.02
LogP ≤ 5	6.27
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]-26-fluoroheptacos-26-enamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-26-fluoroheptacos-26-enamide (CID 174184110) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-26-fluoroheptacos-26-enamide.

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]-26-fluoroheptacos-26-enamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-26-fluoroheptacos-26-enamide is C=C(F)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@H](O)CC.

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]-26-fluoroheptacos-26-enamide?

The InChIKey is NOSCDIJTKNYZJX-LNBMTWMWSA-N. The full InChI is InChI=1S/C39H74FNO9/c1-3-32(43)35(45)31(29-49-39-38(48)37(47)36(46)33(28-42)50-39)41-34(44)27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-30(2)40/h31-33,35-39,42-43,45-48H,2-29H2,1H3,(H,41,44)/t31-,32+,33?,35-,36?,37?,38?,39?/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]-26-fluoroheptacos-26-enamide?

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]-26-fluoroheptacos-26-enamide has a molecular weight of 720.02 g/mol, XLogP of 6.27, 33 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]-26-fluoroheptacos-26-enamide is sourced from PubChem (CID 174184110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).