[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate

C39H72NO8P — CID 165248648

About [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate (PubChem CID 165248648) has the molecular formula C39H72NO8P and a molecular weight of 713.98 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
• PubChem CID: 165248648
• Molecular Formula: C39H72NO8P
• Molecular Weight: 713.98 g/mol
• Exact Mass: 713.50
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)40-33-34-47-49(44,45)48-36-37(41)35-46-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37,41H,3-4,6,8-10,12,14-16,19-36H2,1-2H3,(H,40,42)(H,44,45)/b7-5-,13-11-,18-17-
• InChIKey: LKBQGWJZRFRHCJ-SVNQLWEDSA-N
• XLogP: 10.21
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.98
LogP ≤ 5	10.21
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)-octadeca-9,12,15-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate (CID 165248648) is [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate.

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

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

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

The InChIKey is LKBQGWJZRFRHCJ-SVNQLWEDSA-N. The full InChI is InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)40-33-34-47-49(44,45)48-36-37(41)35-46-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37,41H,3-4,6,8-10,12,14-16,19-36H2,1-2H3,(H,40,42)(H,44,45)/b7-5-,13-11-,18-17-.

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

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate has a molecular weight of 713.98 g/mol, XLogP of 10.21, 36 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)-octadeca-9,12,15-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 165248648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).