[(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate

C65H116O5 — CID 131763084

About [(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate

[(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate (PubChem CID 131763084) has the molecular formula C65H116O5 and a molecular weight of 977.64 g/mol. Its IUPAC name is [(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate
• PubChem CID: 131763084
• Molecular Formula: C65H116O5
• Molecular Weight: 977.64 g/mol
• Exact Mass: 976.88
• IUPAC Name: [(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H116O5/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-36-38-41-44-47-50-53-56-59-65(67)70-62-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)61-69-64(66)58-55-52-49-46-43-40-37-35-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-26,28-29,37,40,46,49,63H,4-7,9-10,12-16,18-19,21-24,27,30-36,38-39,41-45,47-48,50-62H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,40-37-,49-46-/t63-/m1/s1
• InChIKey: LVTHROSIXQOOJG-IACXXEAUSA-N
• XLogP: 21.02
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 56
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.64
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	0
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 [(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate (CID 131763084) is [(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate?

The InChIKey is LVTHROSIXQOOJG-IACXXEAUSA-N. The full InChI is InChI=1S/C65H116O5/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-36-38-41-44-47-50-53-56-59-65(67)70-62-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)61-69-64(66)58-55-52-49-46-43-40-37-35-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-26,28-29,37,40,46,49,63H,4-7,9-10,12-16,18-19,21-24,27,30-36,38-39,41-45,47-48,50-62H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,40-37-,49-46-/t63-/m1/s1.

What are the key properties of [(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate?

[(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate has a molecular weight of 977.64 g/mol, XLogP of 21.02, 56 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 131763084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).