(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide

C68H117NO3 — CID 164509673

About (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide

(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide (PubChem CID 164509673) has the molecular formula C68H117NO3 and a molecular weight of 996.69 g/mol. Its IUPAC name is (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide.

Molecular Properties

• Compound Name: (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide
• PubChem CID: 164509673
• Molecular Formula: C68H117NO3
• Molecular Weight: 996.69 g/mol
• Exact Mass: 995.90
• IUPAC Name: (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H117NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-68(72)69-66(65-70)67(71)63-61-59-57-55-53-51-49-47-45-43-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-28,30-31,33-34,36-37,53,55,61,63,66-67,70-71H,3-4,6,8-10,12,14-16,18,20-22,24,26,29,32,35,38-52,54,56-60,62,64-65H2,1-2H3,(H,69,72)/b7-5-,13-11-,19-17-,25-23-,28-27-,31-30-,34-33-,37-36-,55-53+,63-61+
• InChIKey: ZYFGOFCJFYTAFJ-VVYLIEIESA-N
• XLogP: 20.81
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 55
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.69
LogP ≤ 5	20.81
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 (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide?

The IUPAC name of (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide (CID 164509673) is (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide.

What is the SMILES notation for (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide?

The canonical SMILES for (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide?

The InChIKey is ZYFGOFCJFYTAFJ-VVYLIEIESA-N. The full InChI is InChI=1S/C68H117NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-68(72)69-66(65-70)67(71)63-61-59-57-55-53-51-49-47-45-43-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-28,30-31,33-34,36-37,53,55,61,63,66-67,70-71H,3-4,6,8-10,12,14-16,18,20-22,24,26,29,32,35,38-52,54,56-60,62,64-65H2,1-2H3,(H,69,72)/b7-5-,13-11-,19-17-,25-23-,28-27-,31-30-,34-33-,37-36-,55-53+,63-61+.

What are the key properties of (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide?

(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide has a molecular weight of 996.69 g/mol, XLogP of 20.81, 55 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide is sourced from PubChem (CID 164509673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).