[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

C41H66NO8P — CID 165281213

About [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (PubChem CID 165281213) has the molecular formula C41H66NO8P and a molecular weight of 731.95 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 165281213
• Molecular Formula: C41H66NO8P
• Molecular Weight: 731.95 g/mol
• Exact Mass: 731.45
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C41H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,39,43H,3-4,9-10,15-16,21-22,27-38H2,1-2H3,(H,42,44)(H,46,47)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-
• InChIKey: QJRLNMDAMTWHAG-CKKCRWTASA-N
• XLogP: 9.87
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.95
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (CID 165281213) is [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is QJRLNMDAMTWHAG-CKKCRWTASA-N. The full InChI is InChI=1S/C41H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,39,43H,3-4,9-10,15-16,21-22,27-38H2,1-2H3,(H,42,44)(H,46,47)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 731.95 g/mol, XLogP of 9.87, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 165281213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).