[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate

C41H72O15P2 — CID 165251851

About [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate (PubChem CID 165251851) has the molecular formula C41H72O15P2 and a molecular weight of 866.96 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate
• PubChem CID: 165251851
• Molecular Formula: C41H72O15P2
• Molecular Weight: 866.96 g/mol
• Exact Mass: 866.43
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate
• SMILES: CC/C=C/C=C/C=C\C=C/C=C/CCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C41H72O15P2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-41(46)52-32-38(43)34-54-58(49,50)56-36-39(44)35-55-57(47,48)53-33-37(42)31-51-40(45)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,9,11,13,15-18,20,37-39,42-44H,3-4,6,8,10,12,14,19,21-36H2,1-2H3,(H,47,48)(H,49,50)/b7-5+,11-9+,15-13-,17-16-,20-18+
• InChIKey: LXAJEVRRXMBTAL-RMGBWOSNSA-N
• XLogP: 8.27
• TPSA: 224.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.96
LogP ≤ 5	8.27
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': '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-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate (CID 165251851) is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate is CC/C=C/C=C/C=C\C=C/C=C/CCCCCC(=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] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate?

The InChIKey is LXAJEVRRXMBTAL-RMGBWOSNSA-N. The full InChI is InChI=1S/C41H72O15P2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-41(46)52-32-38(43)34-54-58(49,50)56-36-39(44)35-55-57(47,48)53-33-37(42)31-51-40(45)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,9,11,13,15-18,20,37-39,42-44H,3-4,6,8,10,12,14,19,21-36H2,1-2H3,(H,47,48)(H,49,50)/b7-5+,11-9+,15-13-,17-16-,20-18+.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate?

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate has a molecular weight of 866.96 g/mol, XLogP of 8.27, 39 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] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate is sourced from PubChem (CID 165251851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).