[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate

C59H104O6 — CID 131759476

About [(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate

[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate (PubChem CID 131759476) has the molecular formula C59H104O6 and a molecular weight of 909.47 g/mol. Its IUPAC name is [(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 131759476
• Molecular Formula: C59H104O6
• Molecular Weight: 909.47 g/mol
• Exact Mass: 908.78
• IUPAC Name: [(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h21,24-28,31,34,40,43,56H,4-20,22-23,29-30,32-33,35-39,41-42,44-55H2,1-3H3/b24-21-,27-25-,28-26-,34-31-,43-40-/t56-/m0/s1
• InChIKey: IMRHDVSQXHKUQL-AWGPXUERSA-N
• XLogP: 18.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.47
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate (CID 131759476) is [(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

The InChIKey is IMRHDVSQXHKUQL-AWGPXUERSA-N. The full InChI is InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h21,24-28,31,34,40,43,56H,4-20,22-23,29-30,32-33,35-39,41-42,44-55H2,1-3H3/b24-21-,27-25-,28-26-,34-31-,43-40-/t56-/m0/s1.

What are the key properties of [(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate?

[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate has a molecular weight of 909.47 g/mol, XLogP of 18.43, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 131759476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).