3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid

C44H78NO10P — CID 165306583

About 3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid

3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid (PubChem CID 165306583) has the molecular formula C44H78NO10P and a molecular weight of 812.08 g/mol. Its IUPAC name is 3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid
• PubChem CID: 165306583
• Molecular Formula: C44H78NO10P
• Molecular Weight: 812.08 g/mol
• Exact Mass: 811.54
• IUPAC Name: 3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)O
• InChI: InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(47)45-41(44(49)50)39-55-56(51,52)54-38-40(46)37-53-43(48)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21,40-41,46H,3-4,6,8-10,12,14-16,20,22-39H2,1-2H3,(H,45,47)(H,49,50)(H,51,52)/b7-5-,13-11-,19-17-,21-18-
• InChIKey: UZMZECNXMJGPJG-ZYKQNZMBSA-N
• XLogP: 11.00
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.08
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid?

The IUPAC name of 3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid (CID 165306583) is 3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid.

What is the SMILES notation for 3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid?

The canonical SMILES for 3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)O.

What is the InChIKey of 3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid?

The InChIKey is UZMZECNXMJGPJG-ZYKQNZMBSA-N. The full InChI is InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(47)45-41(44(49)50)39-55-56(51,52)54-38-40(46)37-53-43(48)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21,40-41,46H,3-4,6,8-10,12,14-16,20,22-39H2,1-2H3,(H,45,47)(H,49,50)(H,51,52)/b7-5-,13-11-,19-17-,21-18-.

What are the key properties of 3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid?

3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid has a molecular weight of 812.08 g/mol, XLogP of 11.00, 40 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propanoic acid is sourced from PubChem (CID 165306583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).