[(6Z,9Z)-20-(1,3-dihydroxytriacontan-2-ylamino)-20-oxoicosa-6,9-dienyl] (11Z,14Z)-henicosa-11,14-dienoate

C71H133NO5 — CID 138147648

About [(6Z,9Z)-20-(1,3-dihydroxytriacontan-2-ylamino)-20-oxoicosa-6,9-dienyl] (11Z,14Z)-henicosa-11,14-dienoate

[(6Z,9Z)-20-(1,3-dihydroxytriacontan-2-ylamino)-20-oxoicosa-6,9-dienyl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 138147648) has the molecular formula C71H133NO5 and a molecular weight of 1080.85 g/mol. Its IUPAC name is [(6Z,9Z)-20-(1,3-dihydroxytriacontan-2-ylamino)-20-oxoicosa-6,9-dienyl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(6Z,9Z)-20-(1,3-dihydroxytriacontan-2-ylamino)-20-oxoicosa-6,9-dienyl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 138147648
• Molecular Formula: C71H133NO5
• Molecular Weight: 1080.85 g/mol
• Exact Mass: 1080.02
• IUPAC Name: [(6Z,9Z)-20-(1,3-dihydroxytriacontan-2-ylamino)-20-oxoicosa-6,9-dienyl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H133NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-35-39-43-47-51-55-59-63-69(74)68(67-73)72-70(75)64-60-56-52-48-44-40-36-32-30-34-38-42-46-50-54-58-62-66-77-71(76)65-61-57-53-49-45-41-37-33-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,30,34,42,46,68-69,73-74H,3-13,15,17-19,21,23-29,31-33,35-41,43-45,47-67H2,1-2H3,(H,72,75)/b16-14-,22-20-,34-30-,46-42-
• InChIKey: DUQHUZVRRMLJAT-SMLLOGGZSA-N
• XLogP: 22.09
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 64
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.85
LogP ≤ 5	22.09
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 [(6Z,9Z)-20-(1,3-dihydroxytriacontan-2-ylamino)-20-oxoicosa-6,9-dienyl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [(6Z,9Z)-20-(1,3-dihydroxytriacontan-2-ylamino)-20-oxoicosa-6,9-dienyl] (11Z,14Z)-henicosa-11,14-dienoate (CID 138147648) is [(6Z,9Z)-20-(1,3-dihydroxytriacontan-2-ylamino)-20-oxoicosa-6,9-dienyl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [(6Z,9Z)-20-(1,3-dihydroxytriacontan-2-ylamino)-20-oxoicosa-6,9-dienyl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [(6Z,9Z)-20-(1,3-dihydroxytriacontan-2-ylamino)-20-oxoicosa-6,9-dienyl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(6Z,9Z)-20-(1,3-dihydroxytriacontan-2-ylamino)-20-oxoicosa-6,9-dienyl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is DUQHUZVRRMLJAT-SMLLOGGZSA-N. The full InChI is InChI=1S/C71H133NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-35-39-43-47-51-55-59-63-69(74)68(67-73)72-70(75)64-60-56-52-48-44-40-36-32-30-34-38-42-46-50-54-58-62-66-77-71(76)65-61-57-53-49-45-41-37-33-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,30,34,42,46,68-69,73-74H,3-13,15,17-19,21,23-29,31-33,35-41,43-45,47-67H2,1-2H3,(H,72,75)/b16-14-,22-20-,34-30-,46-42-.

What are the key properties of [(6Z,9Z)-20-(1,3-dihydroxytriacontan-2-ylamino)-20-oxoicosa-6,9-dienyl] (11Z,14Z)-henicosa-11,14-dienoate?

[(6Z,9Z)-20-(1,3-dihydroxytriacontan-2-ylamino)-20-oxoicosa-6,9-dienyl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 1080.85 g/mol, XLogP of 22.09, 64 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z,9Z)-20-(1,3-dihydroxytriacontan-2-ylamino)-20-oxoicosa-6,9-dienyl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 138147648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).