[(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate

C73H139NO5 — CID 138124965

About [(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate

[(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate (PubChem CID 138124965) has the molecular formula C73H139NO5 and a molecular weight of 1110.92 g/mol. Its IUPAC name is [(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate
• PubChem CID: 138124965
• Molecular Formula: C73H139NO5
• Molecular Weight: 1110.92 g/mol
• Exact Mass: 1110.07
• IUPAC Name: [(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H139NO5/c1-3-5-7-9-11-13-15-16-42-46-49-53-57-61-65-71(76)70(69-75)74-72(77)66-62-58-54-50-47-43-40-38-36-34-32-30-28-26-24-22-20-18-17-19-21-23-25-27-29-31-33-35-37-39-41-44-48-52-56-60-64-68-79-73(78)67-63-59-55-51-45-14-12-10-8-6-4-2/h10,12,17,19,23,25,70-71,75-76H,3-9,11,13-16,18,20-22,24,26-69H2,1-2H3,(H,74,77)/b12-10-,19-17-,25-23-
• InChIKey: BCOLROKBYRWLMF-XZBRIVHGSA-N
• XLogP: 23.09
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 67
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.92
LogP ≤ 5	23.09
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 [(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate?

The IUPAC name of [(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate (CID 138124965) is [(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate.

What is the SMILES notation for [(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate?

The canonical SMILES for [(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate?

The InChIKey is BCOLROKBYRWLMF-XZBRIVHGSA-N. The full InChI is InChI=1S/C73H139NO5/c1-3-5-7-9-11-13-15-16-42-46-49-53-57-61-65-71(76)70(69-75)74-72(77)66-62-58-54-50-47-43-40-38-36-34-32-30-28-26-24-22-20-18-17-19-21-23-25-27-29-31-33-35-37-39-41-44-48-52-56-60-64-68-79-73(78)67-63-59-55-51-45-14-12-10-8-6-4-2/h10,12,17,19,23,25,70-71,75-76H,3-9,11,13-16,18,20-22,24,26-69H2,1-2H3,(H,74,77)/b12-10-,19-17-,25-23-.

What are the key properties of [(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate?

[(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate has a molecular weight of 1110.92 g/mol, XLogP of 23.09, 67 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 138124965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).