N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,12-trien-2-yl]tridecanamide

C37H67NO8 — CID 138313232

About N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,12-trien-2-yl]tridecanamide

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,12-trien-2-yl]tridecanamide (PubChem CID 138313232) has the molecular formula C37H67NO8 and a molecular weight of 653.94 g/mol. Its IUPAC name is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,12-trien-2-yl]tridecanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,12-trien-2-yl]tridecanamide
• PubChem CID: 138313232
• Molecular Formula: C37H67NO8
• Molecular Weight: 653.94 g/mol
• Exact Mass: 653.49
• IUPAC Name: N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,12-trien-2-yl]tridecanamide
• SMILES: CCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C37H67NO8/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31(40)30(29-45-37-36(44)35(43)34(42)32(28-39)46-37)38-33(41)27-25-23-21-19-14-12-10-8-6-4-2/h11,13,17-18,24,26,30-32,34-37,39-40,42-44H,3-10,12,14-16,19-23,25,27-29H2,1-2H3,(H,38,41)/b13-11+,18-17+,26-24+
• InChIKey: ZIKYVGGWVNRCOF-LHNNMQTNSA-N
• XLogP: 5.77
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.94
LogP ≤ 5	5.77
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-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,12-trien-2-yl]tridecanamide?

The IUPAC name of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,12-trien-2-yl]tridecanamide (CID 138313232) is N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,12-trien-2-yl]tridecanamide.

What is the SMILES notation for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,12-trien-2-yl]tridecanamide?

The canonical SMILES for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,12-trien-2-yl]tridecanamide is CCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,12-trien-2-yl]tridecanamide?

The InChIKey is ZIKYVGGWVNRCOF-LHNNMQTNSA-N. The full InChI is InChI=1S/C37H67NO8/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31(40)30(29-45-37-36(44)35(43)34(42)32(28-39)46-37)38-33(41)27-25-23-21-19-14-12-10-8-6-4-2/h11,13,17-18,24,26,30-32,34-37,39-40,42-44H,3-10,12,14-16,19-23,25,27-29H2,1-2H3,(H,38,41)/b13-11+,18-17+,26-24+.

What are the key properties of N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,12-trien-2-yl]tridecanamide?

N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,12-trien-2-yl]tridecanamide has a molecular weight of 653.94 g/mol, XLogP of 5.77, 28 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,12-trien-2-yl]tridecanamide is sourced from PubChem (CID 138313232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).