[(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate

C59H102O6 — CID 131762262

About [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate

[(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate (PubChem CID 131762262) has the molecular formula C59H102O6 and a molecular weight of 907.46 g/mol. Its IUPAC name is [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate
• PubChem CID: 131762262
• Molecular Formula: C59H102O6
• Molecular Weight: 907.46 g/mol
• Exact Mass: 906.77
• IUPAC Name: [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-36-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,24-27,32,34,56H,4-7,9-10,12-14,16,19,21-23,28-31,33,35-55H2,1-3H3/b11-8-,18-15-,20-17-,26-24-,27-25-,34-32-/t56-/m1/s1
• InChIKey: LXITZXYGFKGZIJ-STOZWPJUSA-N
• XLogP: 18.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.46
LogP ≤ 5	18.21
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)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate (CID 131762262) is [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate.

What is the SMILES notation for [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate?

The canonical SMILES for [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate?

The InChIKey is LXITZXYGFKGZIJ-STOZWPJUSA-N. The full InChI is InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-36-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,24-27,32,34,56H,4-7,9-10,12-14,16,19,21-23,28-31,33,35-55H2,1-3H3/b11-8-,18-15-,20-17-,26-24-,27-25-,34-32-/t56-/m1/s1.

What are the key properties of [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate?

[(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate has a molecular weight of 907.46 g/mol, XLogP of 18.21, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 131762262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).