[2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] dodecanoate

C37H64NO8P — CID 165324739

About [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] dodecanoate

[2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] dodecanoate (PubChem CID 165324739) has the molecular formula C37H64NO8P and a molecular weight of 681.89 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] dodecanoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] dodecanoate
• PubChem CID: 165324739
• Molecular Formula: C37H64NO8P
• Molecular Weight: 681.89 g/mol
• Exact Mass: 681.44
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] dodecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C37H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(40)38-31-32-45-47(42,43)46-34-35(39)33-44-37(41)30-28-26-24-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22-23,35,39H,3-4,6,8-10,12,14,17,20-21,24-34H2,1-2H3,(H,38,40)(H,42,43)/b7-5-,13-11-,16-15-,19-18-,23-22-
• InChIKey: XUDBIRHAMZGDMZ-LQZIKTHDSA-N
• XLogP: 8.98
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.89
LogP ≤ 5	8.98
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-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] dodecanoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] dodecanoate (CID 165324739) is [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] dodecanoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] dodecanoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] dodecanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] dodecanoate?

The InChIKey is XUDBIRHAMZGDMZ-LQZIKTHDSA-N. The full InChI is InChI=1S/C37H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(40)38-31-32-45-47(42,43)46-34-35(39)33-44-37(41)30-28-26-24-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22-23,35,39H,3-4,6,8-10,12,14,17,20-21,24-34H2,1-2H3,(H,38,40)(H,42,43)/b7-5-,13-11-,16-15-,19-18-,23-22-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] dodecanoate?

[2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] dodecanoate has a molecular weight of 681.89 g/mol, XLogP of 8.98, 32 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-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] dodecanoate is sourced from PubChem (CID 165324739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).