(16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide

C59H105NO3 — CID 164502155

About (16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide

(16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide (PubChem CID 164502155) has the molecular formula C59H105NO3 and a molecular weight of 876.49 g/mol. Its IUPAC name is (16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide.

Molecular Properties

• Compound Name: (16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide
• PubChem CID: 164502155
• Molecular Formula: C59H105NO3
• Molecular Weight: 876.49 g/mol
• Exact Mass: 875.81
• IUPAC Name: (16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H105NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-58(62)57(56-61)60-59(63)55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,36,38,44,46,52,54,57-58,61-62H,3-5,7,9-11,13,15-17,19,21-23,25,27-35,37,39-43,45,47-51,53,55-56H2,1-2H3,(H,60,63)/b8-6-,14-12-,20-18-,26-24-,38-36+,46-44+,54-52+
• InChIKey: ZJMYKZWPYXEPOD-HKVQFALWSA-N
• XLogP: 17.97
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 49
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.49
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 (16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide?

The IUPAC name of (16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide (CID 164502155) is (16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide.

What is the SMILES notation for (16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide?

The canonical SMILES for (16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCCC.

What is the InChIKey of (16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide?

The InChIKey is ZJMYKZWPYXEPOD-HKVQFALWSA-N. The full InChI is InChI=1S/C59H105NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-58(62)57(56-61)60-59(63)55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,36,38,44,46,52,54,57-58,61-62H,3-5,7,9-11,13,15-17,19,21-23,25,27-35,37,39-43,45,47-51,53,55-56H2,1-2H3,(H,60,63)/b8-6-,14-12-,20-18-,26-24-,38-36+,46-44+,54-52+.

What are the key properties of (16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide?

(16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide has a molecular weight of 876.49 g/mol, XLogP of 17.97, 49 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide is sourced from PubChem (CID 164502155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).