N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide

C44H85NO8 — CID 134754540

About N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide

N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide (PubChem CID 134754540) has the molecular formula C44H85NO8 and a molecular weight of 756.16 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide
• PubChem CID: 134754540
• Molecular Formula: C44H85NO8
• Molecular Weight: 756.16 g/mol
• Exact Mass: 755.63
• IUPAC Name: N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide
• SMILES: CCCCCCCCCCCC/C=C/CCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H85NO8/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-38(47)37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)45-40(48)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h23,25,37-39,41-44,46-47,49-51H,3-22,24,26-36H2,1-2H3,(H,45,48)/b25-23+/t37-,38+,39+,41+,42?,43?,44+/m0/s1
• InChIKey: OCBNAWVPNKWLPG-IKPDOFPGSA-N
• XLogP: 8.95
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.16
LogP ≤ 5	8.95
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-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide?

The IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide (CID 134754540) is N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide.

What is the SMILES notation for N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide?

The canonical SMILES for N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide is CCCCCCCCCCCC/C=C/CCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide?

The InChIKey is OCBNAWVPNKWLPG-IKPDOFPGSA-N. The full InChI is InChI=1S/C44H85NO8/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-38(47)37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)45-40(48)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h23,25,37-39,41-44,46-47,49-51H,3-22,24,26-36H2,1-2H3,(H,45,48)/b25-23+/t37-,38+,39+,41+,42?,43?,44+/m0/s1.

What are the key properties of N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide?

N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide has a molecular weight of 756.16 g/mol, XLogP of 8.95, 37 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-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide is sourced from PubChem (CID 134754540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).