(10Z,13Z,16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8,12-trien-2-yl]octacosa-10,13,16,19,22,25-hexaenamide

C59H99NO8 — CID 164502755

About (10Z,13Z,16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8,12-trien-2-yl]octacosa-10,13,16,19,22,25-hexaenamide

(10Z,13Z,16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8,12-trien-2-yl]octacosa-10,13,16,19,22,25-hexaenamide (PubChem CID 164502755) has the molecular formula C59H99NO8 and a molecular weight of 950.44 g/mol. Its IUPAC name is (10Z,13Z,16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8,12-trien-2-yl]octacosa-10,13,16,19,22,25-hexaenamide.

Molecular Properties

• Compound Name: (10Z,13Z,16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8,12-trien-2-yl]octacosa-10,13,16,19,22,25-hexaenamide
• PubChem CID: 164502755
• Molecular Formula: C59H99NO8
• Molecular Weight: 950.44 g/mol
• Exact Mass: 949.74
• IUPAC Name: (10Z,13Z,16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8,12-trien-2-yl]octacosa-10,13,16,19,22,25-hexaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C59H99NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-55(63)60-52(51-67-59-58(66)57(65)56(64)54(50-61)68-59)53(62)48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-28,30-33,38,40,46,48,52-54,56-59,61-62,64-66H,3-4,6,8-10,12,14-16,18,20-22,24,26,29,34-37,39,41-45,47,49-51H2,1-2H3,(H,60,63)/b7-5-,13-11-,19-17-,25-23-,28-27-,32-30+,33-31-,40-38+,48-46+
• InChIKey: ZKTQBSYKHYXFMH-KVFGPTHPSA-N
• XLogP: 13.01
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.44
LogP ≤ 5	13.01
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 (10Z,13Z,16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8,12-trien-2-yl]octacosa-10,13,16,19,22,25-hexaenamide?

The IUPAC name of (10Z,13Z,16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8,12-trien-2-yl]octacosa-10,13,16,19,22,25-hexaenamide (CID 164502755) is (10Z,13Z,16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8,12-trien-2-yl]octacosa-10,13,16,19,22,25-hexaenamide.

What is the SMILES notation for (10Z,13Z,16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8,12-trien-2-yl]octacosa-10,13,16,19,22,25-hexaenamide?

The canonical SMILES for (10Z,13Z,16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8,12-trien-2-yl]octacosa-10,13,16,19,22,25-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCC.

What is the InChIKey of (10Z,13Z,16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8,12-trien-2-yl]octacosa-10,13,16,19,22,25-hexaenamide?

The InChIKey is ZKTQBSYKHYXFMH-KVFGPTHPSA-N. The full InChI is InChI=1S/C59H99NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-55(63)60-52(51-67-59-58(66)57(65)56(64)54(50-61)68-59)53(62)48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-28,30-33,38,40,46,48,52-54,56-59,61-62,64-66H,3-4,6,8-10,12,14-16,18,20-22,24,26,29,34-37,39,41-45,47,49-51H2,1-2H3,(H,60,63)/b7-5-,13-11-,19-17-,25-23-,28-27-,32-30+,33-31-,40-38+,48-46+.

What are the key properties of (10Z,13Z,16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8,12-trien-2-yl]octacosa-10,13,16,19,22,25-hexaenamide?

(10Z,13Z,16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8,12-trien-2-yl]octacosa-10,13,16,19,22,25-hexaenamide has a molecular weight of 950.44 g/mol, XLogP of 13.01, 44 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z,13Z,16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-4,8,12-trien-2-yl]octacosa-10,13,16,19,22,25-hexaenamide is sourced from PubChem (CID 164502755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).