N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide

C42H83NO9 — CID 129160796

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide (PubChem CID 129160796) has the molecular formula C42H83NO9 and a molecular weight of 746.12 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide
• PubChem CID: 129160796
• Molecular Formula: C42H83NO9
• Molecular Weight: 746.12 g/mol
• Exact Mass: 745.61
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC
• InChI: InChI=1S/C42H83NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-37(46)43-34(38(47)35(45)30-6-4-2)33-51-42-41(50)40(49)39(48)36(32-44)52-42/h34-36,38-42,44-45,47-50H,3-33H2,1-2H3,(H,43,46)/t34-,35+,36+,38-,39-,40-,41+,42-/m0/s1
• InChIKey: KRLDOAUJBJYGNI-LQPUHCPASA-N
• XLogP: 7.36
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.12
LogP ≤ 5	7.36
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-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide (CID 129160796) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide?

The InChIKey is KRLDOAUJBJYGNI-LQPUHCPASA-N. The full InChI is InChI=1S/C42H83NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-37(46)43-34(38(47)35(45)30-6-4-2)33-51-42-41(50)40(49)39(48)36(32-44)52-42/h34-36,38-42,44-45,47-50H,3-33H2,1-2H3,(H,43,46)/t34-,35+,36+,38-,39-,40-,41+,42-/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide?

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide has a molecular weight of 746.12 g/mol, XLogP of 7.36, 36 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-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide is sourced from PubChem (CID 129160796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).