N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide

C36H71NO4 — CID 90657232

About N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide

N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide (PubChem CID 90657232) has the molecular formula C36H71NO4 and a molecular weight of 581.97 g/mol. Its IUPAC name is N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide
• PubChem CID: 90657232
• Molecular Formula: C36H71NO4
• Molecular Weight: 581.97 g/mol
• Exact Mass: 581.54
• IUPAC Name: N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide
• SMILES: CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,33-34,36,38-39,41H,3-21,23,25-32H2,1-2H3,(H,37,40)/b24-22+/t33-,34+,36-/m0/s1
• InChIKey: DPSVAJOUDJRIIM-SRVFJMMHSA-N
• XLogP: 9.31
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.97
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide?

The IUPAC name of N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide (CID 90657232) is N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide.

What is the SMILES notation for N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide?

The canonical SMILES for N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide is CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide?

The InChIKey is DPSVAJOUDJRIIM-SRVFJMMHSA-N. The full InChI is InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,33-34,36,38-39,41H,3-21,23,25-32H2,1-2H3,(H,37,40)/b24-22+/t33-,34+,36-/m0/s1.

What are the key properties of N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide?

N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide has a molecular weight of 581.97 g/mol, XLogP of 9.31, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide is sourced from PubChem (CID 90657232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).