[(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate

C80H153NO5 — CID 138275537

About [(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate

[(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate (PubChem CID 138275537) has the molecular formula C80H153NO5 and a molecular weight of 1209.11 g/mol. Its IUPAC name is [(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate.

Molecular Properties

• Compound Name: [(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate
• PubChem CID: 138275537
• Molecular Formula: C80H153NO5
• Molecular Weight: 1209.11 g/mol
• Exact Mass: 1208.17
• IUPAC Name: [(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C80H153NO5/c1-3-5-7-9-11-13-15-17-19-20-21-39-42-45-48-52-56-60-64-68-72-78(83)77(76-82)81-79(84)73-69-65-61-57-53-49-46-43-40-37-35-33-31-29-27-25-23-22-24-26-28-30-32-34-36-38-41-44-47-51-55-59-63-67-71-75-86-80(85)74-70-66-62-58-54-50-18-16-14-12-10-8-6-4-2/h16,18,24,26,30,32,77-78,82-83H,3-15,17,19-23,25,27-29,31,33-76H2,1-2H3,(H,81,84)/b18-16-,26-24-,32-30-
• InChIKey: UVCZQHDKVKVVAL-JYSUFEHISA-N
• XLogP: 25.82
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 74
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.11
LogP ≤ 5	25.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 [(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate?

The IUPAC name of [(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate (CID 138275537) is [(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate.

What is the SMILES notation for [(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate?

The canonical SMILES for [(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate is CCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate?

The InChIKey is UVCZQHDKVKVVAL-JYSUFEHISA-N. The full InChI is InChI=1S/C80H153NO5/c1-3-5-7-9-11-13-15-17-19-20-21-39-42-45-48-52-56-60-64-68-72-78(83)77(76-82)81-79(84)73-69-65-61-57-53-49-46-43-40-37-35-33-31-29-27-25-23-22-24-26-28-30-32-34-36-38-41-44-47-51-55-59-63-67-71-75-86-80(85)74-70-66-62-58-54-50-18-16-14-12-10-8-6-4-2/h16,18,24,26,30,32,77-78,82-83H,3-15,17,19-23,25,27-29,31,33-76H2,1-2H3,(H,81,84)/b18-16-,26-24-,32-30-.

What are the key properties of [(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate?

[(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate has a molecular weight of 1209.11 g/mol, XLogP of 25.82, 74 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate is sourced from PubChem (CID 138275537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).