[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

C50H86NO8P — CID 165241411

About [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 165241411) has the molecular formula C50H86NO8P and a molecular weight of 860.21 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 165241411
• Molecular Formula: C50H86NO8P
• Molecular Weight: 860.21 g/mol
• Exact Mass: 859.61
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C50H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-49(53)51-44-45-58-60(55,56)59-47-48(52)46-57-50(54)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,26,28,48,52H,3-4,6,8-10,12,15,18,21,25,27,29-47H2,1-2H3,(H,51,53)(H,55,56)/b7-5-,13-11-,16-14-,19-17-,22-20-,24-23-,28-26-
• InChIKey: KHHQSCGRGBTEFO-UERDGVIWSA-N
• XLogP: 13.61
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.21
LogP ≤ 5	13.61
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-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (CID 165241411) is [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is KHHQSCGRGBTEFO-UERDGVIWSA-N. The full InChI is InChI=1S/C50H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-49(53)51-44-45-58-60(55,56)59-47-48(52)46-57-50(54)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,26,28,48,52H,3-4,6,8-10,12,15,18,21,25,27,29-47H2,1-2H3,(H,51,53)(H,55,56)/b7-5-,13-11-,16-14-,19-17-,22-20-,24-23-,28-26-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 860.21 g/mol, XLogP of 13.61, 43 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-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 165241411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).