[(18Z,21Z)-42-(1,3-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate

C77H145NO5 — CID 138284804

About [(18Z,21Z)-42-(1,3-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate

[(18Z,21Z)-42-(1,3-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138284804) has the molecular formula C77H145NO5 and a molecular weight of 1165.01 g/mol. Its IUPAC name is [(18Z,21Z)-42-(1,3-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(18Z,21Z)-42-(1,3-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138284804
• Molecular Formula: C77H145NO5
• Molecular Weight: 1165.01 g/mol
• Exact Mass: 1164.11
• IUPAC Name: [(18Z,21Z)-42-(1,3-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCC
• InChI: InChI=1S/C77H145NO5/c1-3-5-7-9-11-13-15-16-17-41-45-48-51-55-59-63-67-71-77(82)83-72-68-64-60-56-52-49-46-43-40-38-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-37-39-42-44-47-50-54-58-62-66-70-76(81)78-74(73-79)75(80)69-65-61-57-53-14-12-10-8-6-4-2/h11,13,16-19,22,24,74-75,79-80H,3-10,12,14-15,20-21,23,25-73H2,1-2H3,(H,78,81)/b13-11-,17-16-,19-18-,24-22-
• InChIKey: VXTHZZLFUMSRGQ-PZWWAFIPSA-N
• XLogP: 24.43
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 70
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.01
LogP ≤ 5	24.43
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-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(18Z,21Z)-42-(1,3-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate (CID 138284804) is [(18Z,21Z)-42-(1,3-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(18Z,21Z)-42-(1,3-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(18Z,21Z)-42-(1,3-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCC.

What is the InChIKey of [(18Z,21Z)-42-(1,3-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is VXTHZZLFUMSRGQ-PZWWAFIPSA-N. The full InChI is InChI=1S/C77H145NO5/c1-3-5-7-9-11-13-15-16-17-41-45-48-51-55-59-63-67-71-77(82)83-72-68-64-60-56-52-49-46-43-40-38-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-37-39-42-44-47-50-54-58-62-66-70-76(81)78-74(73-79)75(80)69-65-61-57-53-14-12-10-8-6-4-2/h11,13,16-19,22,24,74-75,79-80H,3-10,12,14-15,20-21,23,25-73H2,1-2H3,(H,78,81)/b13-11-,17-16-,19-18-,24-22-.

What are the key properties of [(18Z,21Z)-42-(1,3-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate?

[(18Z,21Z)-42-(1,3-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 1165.01 g/mol, XLogP of 24.43, 70 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-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138284804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).