[2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate

C39H66NO8P — CID 165186737

About [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate

[2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate (PubChem CID 165186737) has the molecular formula C39H66NO8P and a molecular weight of 707.93 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] (Z)-tetradec-9-enoate.

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] (Z)-tetradec-9-enoate
• PubChem CID: 165186737
• Molecular Formula: C39H66NO8P
• Molecular Weight: 707.93 g/mol
• Exact Mass: 707.45
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate
• 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)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C39H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(42)40-33-34-47-49(44,45)48-36-37(41)35-46-39(43)32-30-28-26-24-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,23,25,37,41H,3-4,6,8-9,14-15,18,21-22,24,26-36H2,1-2H3,(H,40,42)(H,44,45)/b7-5-,12-10-,13-11-,17-16-,20-19-,25-23-
• InChIKey: AYBLMEZDOLMWMG-ONAWGJIGSA-N
• XLogP: 9.54
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.93
LogP ≤ 5	9.54
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] (Z)-tetradec-9-enoate?

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] (Z)-tetradec-9-enoate (CID 165186737) is [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate.

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] (Z)-tetradec-9-enoate?

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] (Z)-tetradec-9-enoate 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)CCCCCCC/C=C\CCCC.

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] (Z)-tetradec-9-enoate?

The InChIKey is AYBLMEZDOLMWMG-ONAWGJIGSA-N. The full InChI is InChI=1S/C39H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(42)40-33-34-47-49(44,45)48-36-37(41)35-46-39(43)32-30-28-26-24-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,23,25,37,41H,3-4,6,8-9,14-15,18,21-22,24,26-36H2,1-2H3,(H,40,42)(H,44,45)/b7-5-,12-10-,13-11-,17-16-,20-19-,25-23-.

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] (Z)-tetradec-9-enoate?

[2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate has a molecular weight of 707.93 g/mol, XLogP of 9.54, 33 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] (Z)-tetradec-9-enoate is sourced from PubChem (CID 165186737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).