N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]hexadecanamide

C54H99NO13 — CID 165232804

About N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]hexadecanamide

N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]hexadecanamide (PubChem CID 165232804) has the molecular formula C54H99NO13 and a molecular weight of 970.38 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]hexadecanamide
• PubChem CID: 165232804
• Molecular Formula: C54H99NO13
• Molecular Weight: 970.38 g/mol
• Exact Mass: 969.71
• IUPAC Name: N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-43(58)42(55-46(59)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h22-23,27,29,35,37,42-45,47-54,56-58,60-64H,3-21,24-26,28,30-34,36,38-41H2,1-2H3,(H,55,59)/b23-22+,29-27+,37-35+
• InChIKey: IZKSHVDISVCTET-GSGGDNGRSA-N
• XLogP: 7.88
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 42
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	970.38
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]hexadecanamide?

The IUPAC name of N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]hexadecanamide (CID 165232804) is N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]hexadecanamide.

What is the SMILES notation for N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]hexadecanamide?

The canonical SMILES for N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]hexadecanamide is CCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]hexadecanamide?

The InChIKey is IZKSHVDISVCTET-GSGGDNGRSA-N. The full InChI is InChI=1S/C54H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-43(58)42(55-46(59)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h22-23,27,29,35,37,42-45,47-54,56-58,60-64H,3-21,24-26,28,30-34,36,38-41H2,1-2H3,(H,55,59)/b23-22+,29-27+,37-35+.

What are the key properties of N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]hexadecanamide?

N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]hexadecanamide has a molecular weight of 970.38 g/mol, XLogP of 7.88, 42 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8,12-trien-2-yl]hexadecanamide is sourced from PubChem (CID 165232804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).