[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate

C57H102O15P2 — CID 165191261

About [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate (PubChem CID 165191261) has the molecular formula C57H102O15P2 and a molecular weight of 1089.38 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
• PubChem CID: 165191261
• Molecular Formula: C57H102O15P2
• Molecular Weight: 1089.38 g/mol
• Exact Mass: 1088.67
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H102O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-56(61)67-47-53(58)49-69-73(63,64)71-51-55(60)52-72-74(65,66)70-50-54(59)48-68-57(62)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,53-55,58-60H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-52H2,1-2H3,(H,63,64)(H,65,66)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-
• InChIKey: BPVCJVZWVUYOIF-ZJWGFCQVSA-N
• XLogP: 14.28
• TPSA: 224.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 54
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.38
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate (CID 165191261) is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate?

The InChIKey is BPVCJVZWVUYOIF-ZJWGFCQVSA-N. The full InChI is InChI=1S/C57H102O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-56(61)67-47-53(58)49-69-73(63,64)71-51-55(60)52-72-74(65,66)70-50-54(59)48-68-57(62)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,53-55,58-60H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-52H2,1-2H3,(H,63,64)(H,65,66)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate?

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate has a molecular weight of 1089.38 g/mol, XLogP of 14.28, 54 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate is sourced from PubChem (CID 165191261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).