N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide

C42H81NO8 — CID 163108206

About N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide

N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide (PubChem CID 163108206) has the molecular formula C42H81NO8 and a molecular weight of 728.11 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide
• PubChem CID: 163108206
• Molecular Formula: C42H81NO8
• Molecular Weight: 728.11 g/mol
• Exact Mass: 727.60
• IUPAC Name: N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H81NO8/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-38(46)43-35(33-50-42-41(49)40(48)39(47)37(32-44)51-42)36(45)30-27-24-21-18-16-15-17-20-23-26-29-34(2)3/h27,30,34-37,39-42,44-45,47-49H,4-26,28-29,31-33H2,1-3H3,(H,43,46)/b30-27+/t35-,36+,37+,39+,40-,41+,42+/m0/s1
• InChIKey: DGRQPNDQFOMNBC-DGCBLEKZSA-N
• XLogP: 8.02
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.11
LogP ≤ 5	8.02
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-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide?

The IUPAC name of N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide (CID 163108206) is N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide.

What is the SMILES notation for N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide?

The canonical SMILES for N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCC(C)C.

What is the InChIKey of N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide?

The InChIKey is DGRQPNDQFOMNBC-DGCBLEKZSA-N. The full InChI is InChI=1S/C42H81NO8/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-38(46)43-35(33-50-42-41(49)40(48)39(47)37(32-44)51-42)36(45)30-27-24-21-18-16-15-17-20-23-26-29-34(2)3/h27,30,34-37,39-42,44-45,47-49H,4-26,28-29,31-33H2,1-3H3,(H,43,46)/b30-27+/t35-,36+,37+,39+,40-,41+,42+/m0/s1.

What are the key properties of N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide?

N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide has a molecular weight of 728.11 g/mol, XLogP of 8.02, 34 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-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide is sourced from PubChem (CID 163108206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).