[(2R)-3-heptadecanoyloxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate

C60H106O6 — CID 134732787

About [(2R)-3-heptadecanoyloxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate

[(2R)-3-heptadecanoyloxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134732787) has the molecular formula C60H106O6 and a molecular weight of 923.50 g/mol. Its IUPAC name is [(2R)-3-heptadecanoyloxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-heptadecanoyloxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
• PubChem CID: 134732787
• Molecular Formula: C60H106O6
• Molecular Weight: 923.50 g/mol
• Exact Mass: 922.80
• IUPAC Name: [(2R)-3-heptadecanoyloxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H106O6/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/h8,11,16-17,19-20,25-26,28,32,57H,4-7,9-10,12-15,18,21-24,27,29-31,33-56H2,1-3H3/b11-8+,19-16+,20-17+,28-25+,32-26+/t57-/m1/s1
• InChIKey: GLFWAMCXOWSUSY-JUVGBVEYSA-N
• XLogP: 18.82
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.50
LogP ≤ 5	18.82
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-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-3-heptadecanoyloxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate (CID 134732787) is [(2R)-3-heptadecanoyloxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-3-heptadecanoyloxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-3-heptadecanoyloxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-heptadecanoyloxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The InChIKey is GLFWAMCXOWSUSY-JUVGBVEYSA-N. The full InChI is InChI=1S/C60H106O6/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/h8,11,16-17,19-20,25-26,28,32,57H,4-7,9-10,12-15,18,21-24,27,29-31,33-56H2,1-3H3/b11-8+,19-16+,20-17+,28-25+,32-26+/t57-/m1/s1.

What are the key properties of [(2R)-3-heptadecanoyloxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

[(2R)-3-heptadecanoyloxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate has a molecular weight of 923.50 g/mol, XLogP of 18.82, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-heptadecanoyloxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 134732787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).