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

C25H42NO8P — CID 165202207

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

[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] acetate (PubChem CID 165202207) has the molecular formula C25H42NO8P and a molecular weight of 515.58 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] acetate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] acetate
• PubChem CID: 165202207
• Molecular Formula: C25H42NO8P
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.26
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] acetate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NCCOP(=O)(O)OCC(O)COC(C)=O
• InChI: InChI=1S/C25H42NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)26-19-20-33-35(30,31)34-22-24(28)21-32-23(2)27/h4-5,7-8,10-11,13-14,24,28H,3,6,9,12,15-22H2,1-2H3,(H,26,29)(H,30,31)/b5-4-,8-7-,11-10-,14-13-
• InChIKey: DHKHPXRKUWCXBK-GJDCDIHCSA-N
• XLogP: 4.53
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.53
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] acetate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] acetate (CID 165202207) is [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] acetate.

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] acetate?

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

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

The InChIKey is DHKHPXRKUWCXBK-GJDCDIHCSA-N. The full InChI is InChI=1S/C25H42NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)26-19-20-33-35(30,31)34-22-24(28)21-32-23(2)27/h4-5,7-8,10-11,13-14,24,28H,3,6,9,12,15-22H2,1-2H3,(H,26,29)(H,30,31)/b5-4-,8-7-,11-10-,14-13-.

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] acetate?

[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] acetate has a molecular weight of 515.58 g/mol, XLogP of 4.53, 21 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] acetate is sourced from PubChem (CID 165202207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).