[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C44H71O8P — CID 138185554

About [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 138185554) has the molecular formula C44H71O8P and a molecular weight of 759.02 g/mol. Its IUPAC name is [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 138185554
• Molecular Formula: C44H71O8P
• Molecular Weight: 759.02 g/mol
• Exact Mass: 758.49
• IUPAC Name: [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC
• InChI: InChI=1S/C44H71O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49-3)52-44(46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,25,27,31,33,42H,4-5,10-11,16-17,22-24,26,28-30,32,34-41H2,1-3H3,(H,47,48)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-,27-25-,33-31-
• InChIKey: JIPPROZNLDCTOY-RLZKZZHVSA-N
• XLogP: 12.50
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.02
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	1
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 [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The IUPAC name of [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 138185554) is [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

What is the SMILES notation for [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The canonical SMILES for [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC.

What is the InChIKey of [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The InChIKey is JIPPROZNLDCTOY-RLZKZZHVSA-N. The full InChI is InChI=1S/C44H71O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(45)50-40-42(41-51-53(47,48)49-3)52-44(46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,25,27,31,33,42H,4-5,10-11,16-17,22-24,26,28-30,32,34-41H2,1-3H3,(H,47,48)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-,27-25-,33-31-.

What are the key properties of [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 759.02 g/mol, XLogP of 12.50, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is sourced from PubChem (CID 138185554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).