(8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide

C54H93NO13 — CID 165290590

About (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide

(8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide (PubChem CID 165290590) has the molecular formula C54H93NO13 and a molecular weight of 964.33 g/mol. Its IUPAC name is (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide.

Molecular Properties

• Compound Name: (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide
• PubChem CID: 165290590
• Molecular Formula: C54H93NO13
• Molecular Weight: 964.33 g/mol
• Exact Mass: 963.66
• IUPAC Name: (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C54H93NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(58)42(55-46(59)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)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/h6,8,12,14,18,20,24,26-27,29,35,37,42-45,47-54,56-58,60-64H,3-5,7,9-11,13,15-17,19,21-23,25,28,30-34,36,38-41H2,1-2H3,(H,55,59)/b8-6-,14-12-,20-18-,26-24-,29-27+,37-35+
• InChIKey: RUIBGKTUFLQNLB-HHZQUEMLSA-N
• XLogP: 7.21
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	964.33
LogP ≤ 5	7.21
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 (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide?

The IUPAC name of (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide (CID 165290590) is (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide.

What is the SMILES notation for (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide?

The canonical SMILES for (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC.

What is the InChIKey of (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide?

The InChIKey is RUIBGKTUFLQNLB-HHZQUEMLSA-N. The full InChI is InChI=1S/C54H93NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(58)42(55-46(59)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)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/h6,8,12,14,18,20,24,26-27,29,35,37,42-45,47-54,56-58,60-64H,3-5,7,9-11,13,15-17,19,21-23,25,28,30-34,36,38-41H2,1-2H3,(H,55,59)/b8-6-,14-12-,20-18-,26-24-,29-27+,37-35+.

What are the key properties of (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide?

(8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide has a molecular weight of 964.33 g/mol, XLogP of 7.21, 39 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8Z,11Z,14Z,17Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosa-4,8-dien-2-yl]icosa-8,11,14,17-tetraenamide is sourced from PubChem (CID 165290590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).