[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate

C57H98O6 — CID 131760073

About [(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate

[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate (PubChem CID 131760073) has the molecular formula C57H98O6 and a molecular weight of 879.40 g/mol. Its IUPAC name is [(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate
• PubChem CID: 131760073
• Molecular Formula: C57H98O6
• Molecular Weight: 879.40 g/mol
• Exact Mass: 878.74
• IUPAC Name: [(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19-21,23-25,28,34,37,54H,4-6,8-9,11-15,17-18,22,26-27,29-33,35-36,38-53H2,1-3H3/b10-7-,19-16-,23-20-,24-21-,28-25-,37-34-/t54-/m1/s1
• InChIKey: XYHJTSJWBAAGML-HJJKQNEUSA-N
• XLogP: 17.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.40
LogP ≤ 5	17.43
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)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate?

The IUPAC name of [(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate (CID 131760073) is [(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate.

What is the SMILES notation for [(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate?

The canonical SMILES for [(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate?

The InChIKey is XYHJTSJWBAAGML-HJJKQNEUSA-N. The full InChI is InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19-21,23-25,28,34,37,54H,4-6,8-9,11-15,17-18,22,26-27,29-33,35-36,38-53H2,1-3H3/b10-7-,19-16-,23-20-,24-21-,28-25-,37-34-/t54-/m1/s1.

What are the key properties of [(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate?

[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate has a molecular weight of 879.40 g/mol, XLogP of 17.43, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate is sourced from PubChem (CID 131760073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).