[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate

C47H88O15P2 — CID 165283233

About [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate (PubChem CID 165283233) has the molecular formula C47H88O15P2 and a molecular weight of 955.15 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate
• PubChem CID: 165283233
• Molecular Formula: C47H88O15P2
• Molecular Weight: 955.15 g/mol
• Exact Mass: 954.56
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C47H88O15P2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-47(52)58-38-44(49)40-60-64(55,56)62-42-45(50)41-61-63(53,54)59-39-43(48)37-57-46(51)35-33-31-29-27-25-14-12-10-8-6-4-2/h11,13,16-17,19-20,43-45,48-50H,3-10,12,14-15,18,21-42H2,1-2H3,(H,53,54)(H,55,56)/b13-11-,17-16-,20-19-
• InChIKey: QRRGIKRGKCRNED-NKTIKPMXSA-N
• XLogP: 11.05
• TPSA: 224.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 47
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.15
LogP ≤ 5	11.05
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-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate (CID 165283233) is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate?

The InChIKey is QRRGIKRGKCRNED-NKTIKPMXSA-N. The full InChI is InChI=1S/C47H88O15P2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-47(52)58-38-44(49)40-60-64(55,56)62-42-45(50)41-61-63(53,54)59-39-43(48)37-57-46(51)35-33-31-29-27-25-14-12-10-8-6-4-2/h11,13,16-17,19-20,43-45,48-50H,3-10,12,14-15,18,21-42H2,1-2H3,(H,53,54)(H,55,56)/b13-11-,17-16-,20-19-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate?

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate has a molecular weight of 955.15 g/mol, XLogP of 11.05, 47 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-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate is sourced from PubChem (CID 165283233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).