N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetradecanamide

C37H71NO8 — CID 138233713

About N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetradecanamide

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetradecanamide (PubChem CID 138233713) has the molecular formula C37H71NO8 and a molecular weight of 657.97 g/mol. Its IUPAC name is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetradecanamide.

Molecular Properties

• Compound Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetradecanamide
• PubChem CID: 138233713
• Molecular Formula: C37H71NO8
• Molecular Weight: 657.97 g/mol
• Exact Mass: 657.52
• IUPAC Name: N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetradecanamide
• SMILES: CCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C37H71NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-31(40)30(29-45-37-36(44)35(43)34(42)32(28-39)46-37)38-33(41)27-25-23-21-19-16-14-12-10-8-6-4-2/h24,26,30-32,34-37,39-40,42-44H,3-23,25,27-29H2,1-2H3,(H,38,41)/b26-24+
• InChIKey: PCJVIMDZHSNGAY-SHHOIMCASA-N
• XLogP: 6.22
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.97
LogP ≤ 5	6.22
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)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetradecanamide?

The IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetradecanamide (CID 138233713) is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetradecanamide.

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

The canonical SMILES for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetradecanamide is CCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCC.

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

The InChIKey is PCJVIMDZHSNGAY-SHHOIMCASA-N. The full InChI is InChI=1S/C37H71NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-31(40)30(29-45-37-36(44)35(43)34(42)32(28-39)46-37)38-33(41)27-25-23-21-19-16-14-12-10-8-6-4-2/h24,26,30-32,34-37,39-40,42-44H,3-23,25,27-29H2,1-2H3,(H,38,41)/b26-24+.

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

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetradecanamide has a molecular weight of 657.97 g/mol, XLogP of 6.22, 30 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetradecanamide is sourced from PubChem (CID 138233713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).