[(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate

C94H179NO5 — CID 138279813

About [(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate

[(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138279813) has the molecular formula C94H179NO5 and a molecular weight of 1403.47 g/mol. Its IUPAC name is [(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 138279813
• Molecular Formula: C94H179NO5
• Molecular Weight: 1403.47 g/mol
• Exact Mass: 1402.38
• IUPAC Name: [(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C94H179NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-41-44-47-51-54-58-62-66-70-74-78-82-86-92(97)91(90-96)95-93(98)87-83-79-75-71-67-63-59-55-52-48-45-42-39-37-35-33-31-29-27-26-28-30-32-34-36-38-40-43-46-49-53-57-61-65-69-73-77-81-85-89-100-94(99)88-84-80-76-72-68-64-60-56-50-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26-27,30,32,91-92,96-97H,3-11,13,15-17,19,21-25,28-29,31,33-90H2,1-2H3,(H,95,98)/b14-12-,20-18-,27-26-,32-30-
• InChIKey: VIGVILLVUNLTKZ-PGHMTFGISA-N
• XLogP: 31.06
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 87
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1403.47
LogP ≤ 5	31.06
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 [(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate (CID 138279813) is [(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is VIGVILLVUNLTKZ-PGHMTFGISA-N. The full InChI is InChI=1S/C94H179NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-41-44-47-51-54-58-62-66-70-74-78-82-86-92(97)91(90-96)95-93(98)87-83-79-75-71-67-63-59-55-52-48-45-42-39-37-35-33-31-29-27-26-28-30-32-34-36-38-40-43-46-49-53-57-61-65-69-73-77-81-85-89-100-94(99)88-84-80-76-72-68-64-60-56-50-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26-27,30,32,91-92,96-97H,3-11,13,15-17,19,21-25,28-29,31,33-90H2,1-2H3,(H,95,98)/b14-12-,20-18-,27-26-,32-30-.

What are the key properties of [(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate?

[(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 1403.47 g/mol, XLogP of 31.06, 87 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138279813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).