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

C44H80NO8P — CID 165259991

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

[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate (PubChem CID 165259991) has the molecular formula C44H80NO8P and a molecular weight of 782.10 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate
• PubChem CID: 165259991
• Molecular Formula: C44H80NO8P
• Molecular Weight: 782.10 g/mol
• Exact Mass: 781.56
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(47)45-38-39-52-54(49,50)53-41-42(46)40-51-44(48)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,23,42,46H,3-4,6,8-10,12,14-16,18,21-22,24-41H2,1-2H3,(H,45,47)(H,49,50)/b7-5-,13-11-,19-17-,23-20-
• InChIKey: NDJUQJKTFATGSU-ZNYGDDNASA-N
• XLogP: 11.94
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.10
LogP ≤ 5	11.94
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)-nonadec-9-enoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate (CID 165259991) is [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-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)-nonadec-9-enoate?

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

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

The InChIKey is NDJUQJKTFATGSU-ZNYGDDNASA-N. The full InChI is InChI=1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(47)45-38-39-52-54(49,50)53-41-42(46)40-51-44(48)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,23,42,46H,3-4,6,8-10,12,14-16,18,21-22,24-41H2,1-2H3,(H,45,47)(H,49,50)/b7-5-,13-11-,19-17-,23-20-.

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

[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate has a molecular weight of 782.10 g/mol, XLogP of 11.94, 40 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)-nonadec-9-enoate is sourced from PubChem (CID 165259991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).