[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate

C43H78NO8P — CID 165309726

About [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate

[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 165309726) has the molecular formula C43H78NO8P and a molecular weight of 768.07 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 165309726
• Molecular Formula: C43H78NO8P
• Molecular Weight: 768.07 g/mol
• Exact Mass: 767.55
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21,41,45H,3-4,6,8-10,12,14-16,20,22-40H2,1-2H3,(H,44,46)(H,48,49)/b7-5-,13-11-,19-17-,21-18-
• InChIKey: VLXIRBJVWXJVKR-ZYKQNZMBSA-N
• XLogP: 11.55
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.07
LogP ≤ 5	11.55
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-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate (CID 165309726) is [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate?

The InChIKey is VLXIRBJVWXJVKR-ZYKQNZMBSA-N. The full InChI is InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21,41,45H,3-4,6,8-10,12,14-16,20,22-40H2,1-2H3,(H,44,46)(H,48,49)/b7-5-,13-11-,19-17-,21-18-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate?

[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 768.07 g/mol, XLogP of 11.55, 39 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-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 165309726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).