N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide

C42H81NO8 — CID 135039461

About N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide

N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide (PubChem CID 135039461) has the molecular formula C42H81NO8 and a molecular weight of 728.11 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide
• PubChem CID: 135039461
• Molecular Formula: C42H81NO8
• Molecular Weight: 728.11 g/mol
• Exact Mass: 727.60
• IUPAC Name: N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t35-,36+,37?,39+,40?,41?,42-/m0/s1
• InChIKey: YMYQEDCYNANIPI-FKFSGHLWSA-N
• XLogP: 8.17
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.11
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide?

The IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide (CID 135039461) is N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide.

What is the SMILES notation for N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide?

The canonical SMILES for N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide?

The InChIKey is YMYQEDCYNANIPI-FKFSGHLWSA-N. The full InChI is InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t35-,36+,37?,39+,40?,41?,42-/m0/s1.

What are the key properties of N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide?

N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide has a molecular weight of 728.11 g/mol, XLogP of 8.17, 35 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide is sourced from PubChem (CID 135039461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).