3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid

C43H72NO10P — CID 165217519

About 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid

3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid (PubChem CID 165217519) has the molecular formula C43H72NO10P and a molecular weight of 794.02 g/mol. Its IUPAC name is 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid
• PubChem CID: 165217519
• Molecular Formula: C43H72NO10P
• Molecular Weight: 794.02 g/mol
• Exact Mass: 793.49
• IUPAC Name: 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCC)C(=O)O
• InChI: InChI=1S/C43H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-41(46)44-40(43(48)49)38-54-55(50,51)53-37-39(45)36-52-42(47)35-33-31-29-27-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,22-23,39-40,45H,3-4,6,9,12,14-15,18,21,24-38H2,1-2H3,(H,44,46)(H,48,49)(H,50,51)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-
• InChIKey: GQVYBOIHOVUHSS-QPMKVPOASA-N
• XLogP: 10.16
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.02
LogP ≤ 5	10.16
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)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid?

The IUPAC name of 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid (CID 165217519) is 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid.

What is the SMILES notation for 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid?

The canonical SMILES for 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCC)C(=O)O.

What is the InChIKey of 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid?

The InChIKey is GQVYBOIHOVUHSS-QPMKVPOASA-N. The full InChI is InChI=1S/C43H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-41(46)44-40(43(48)49)38-54-55(50,51)53-37-39(45)36-52-42(47)35-33-31-29-27-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,22-23,39-40,45H,3-4,6,9,12,14-15,18,21,24-38H2,1-2H3,(H,44,46)(H,48,49)(H,50,51)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-.

What are the key properties of 3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid?

3-[hydroxy-[2-hydroxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid has a molecular weight of 794.02 g/mol, XLogP of 10.16, 37 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)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]propanoic acid is sourced from PubChem (CID 165217519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).