[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate

C51H84O15P2 — CID 165300380

About [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate (PubChem CID 165300380) has the molecular formula C51H84O15P2 and a molecular weight of 999.17 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate
• PubChem CID: 165300380
• Molecular Formula: C51H84O15P2
• Molecular Weight: 999.17 g/mol
• Exact Mass: 998.53
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCC/C=C/C=C/CCCCC
• InChI: InChI=1S/C51H84O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-51(56)62-42-48(53)44-64-68(59,60)66-46-49(54)45-65-67(57,58)63-43-47(52)41-61-50(55)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11-14,16-19,21-22,24,26,30,32,36,38,47-49,52-54H,3-4,6,8-10,15,20,23,25,27-29,31,33-35,37,39-46H2,1-2H3,(H,57,58)(H,59,60)/b7-5-,13-11-,14-12+,18-16+,19-17-,22-21-,26-24-,32-30-,38-36-
• InChIKey: UAWYMNWVWQIALL-LCZTXPPBSA-N
• XLogP: 11.27
• TPSA: 224.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 45
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.17
LogP ≤ 5	11.27
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate (CID 165300380) is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCC/C=C/C=C/CCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate?

The InChIKey is UAWYMNWVWQIALL-LCZTXPPBSA-N. The full InChI is InChI=1S/C51H84O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-51(56)62-42-48(53)44-64-68(59,60)66-46-49(54)45-65-67(57,58)63-43-47(52)41-61-50(55)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11-14,16-19,21-22,24,26,30,32,36,38,47-49,52-54H,3-4,6,8-10,15,20,23,25,27-29,31,33-35,37,39-46H2,1-2H3,(H,57,58)(H,59,60)/b7-5-,13-11-,14-12+,18-16+,19-17-,22-21-,26-24-,32-30-,38-36-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate?

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate has a molecular weight of 999.17 g/mol, XLogP of 11.27, 45 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-[(10E,12E)-octadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate is sourced from PubChem (CID 165300380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).