[(2R)-3-heptadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate

C60H108O6 — CID 56939707

About [(2R)-3-heptadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate

[(2R)-3-heptadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 56939707) has the molecular formula C60H108O6 and a molecular weight of 925.52 g/mol. Its IUPAC name is [(2R)-3-heptadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-3-heptadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 56939707
• Molecular Formula: C60H108O6
• Molecular Weight: 925.52 g/mol
• Exact Mass: 924.81
• IUPAC Name: [(2R)-3-heptadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H108O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h17,20,26,29-30,32,39,42,57H,4-16,18-19,21-25,27-28,31,33-38,40-41,43-56H2,1-3H3/b20-17-,30-29-,32-26-,42-39-/t57-/m1/s1
• InChIKey: OMFOEGRKYCRXMX-RYGJKDLYSA-N
• XLogP: 19.04
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.52
LogP ≤ 5	19.04
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 [(2R)-3-heptadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [(2R)-3-heptadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate (CID 56939707) is [(2R)-3-heptadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [(2R)-3-heptadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [(2R)-3-heptadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-heptadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate?

The InChIKey is OMFOEGRKYCRXMX-RYGJKDLYSA-N. The full InChI is InChI=1S/C60H108O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h17,20,26,29-30,32,39,42,57H,4-16,18-19,21-25,27-28,31,33-38,40-41,43-56H2,1-3H3/b20-17-,30-29-,32-26-,42-39-/t57-/m1/s1.

What are the key properties of [(2R)-3-heptadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate?

[(2R)-3-heptadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate has a molecular weight of 925.52 g/mol, XLogP of 19.04, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-heptadecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 56939707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).