3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid

C43H76NO10P — CID 165221242

About 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid

3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid (PubChem CID 165221242) has the molecular formula C43H76NO10P and a molecular weight of 798.05 g/mol. Its IUPAC name is 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid
• PubChem CID: 165221242
• Molecular Formula: C43H76NO10P
• Molecular Weight: 798.05 g/mol
• Exact Mass: 797.52
• IUPAC Name: 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(46)44-40(43(48)49)38-54-55(50,51)53-37-39(45)36-52-42(47)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,27,39-40,45H,3-5,7,9-11,13,15-17,19,21-24,26,28-38H2,1-2H3,(H,44,46)(H,48,49)(H,50,51)/b8-6-,14-12-,20-18-,27-25-
• InChIKey: HFTFVTMUYWOPCW-BLRZRFMXSA-N
• XLogP: 10.61
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.05
LogP ≤ 5	10.61
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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid?

The IUPAC name of 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid (CID 165221242) is 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid.

What is the SMILES notation for 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid?

The canonical SMILES for 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid?

The InChIKey is HFTFVTMUYWOPCW-BLRZRFMXSA-N. The full InChI is InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(46)44-40(43(48)49)38-54-55(50,51)53-37-39(45)36-52-42(47)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,27,39-40,45H,3-5,7,9-11,13,15-17,19,21-24,26,28-38H2,1-2H3,(H,44,46)(H,48,49)(H,50,51)/b8-6-,14-12-,20-18-,27-25-.

What are the key properties of 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid?

3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid has a molecular weight of 798.05 g/mol, XLogP of 10.61, 39 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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid is sourced from PubChem (CID 165221242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).