2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C56H96NO10P — CID 165196729

About 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 165196729) has the molecular formula C56H96NO10P and a molecular weight of 974.35 g/mol. Its IUPAC name is 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165196729
• Molecular Formula: C56H96NO10P
• Molecular Weight: 974.35 g/mol
• Exact Mass: 973.68
• IUPAC Name: 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC)C(=O)O
• InChI: InChI=1S/C56H96NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-47-54(59)57-53(56(61)62)51-67-68(63,64)66-50-52(58)49-65-55(60)48-46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,27,32,34,38,40,52-53,58H,3-5,7,9-11,13,15-16,21-23,25-26,28-31,33,35-37,39,41-51H2,1-2H3,(H,57,59)(H,61,62)(H,63,64)/b8-6-,14-12-,19-17+,20-18-,27-24-,34-32-,40-38-
• InChIKey: CLXKWTIOIOSDDJ-WAHUJAJBSA-N
• XLogP: 15.01
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 49
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.35
LogP ≤ 5	15.01
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 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 165196729) is 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC)C(=O)O.

What is the InChIKey of 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is CLXKWTIOIOSDDJ-WAHUJAJBSA-N. The full InChI is InChI=1S/C56H96NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-47-54(59)57-53(56(61)62)51-67-68(63,64)66-50-52(58)49-65-55(60)48-46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,27,32,34,38,40,52-53,58H,3-5,7,9-11,13,15-16,21-23,25-26,28-31,33,35-37,39,41-51H2,1-2H3,(H,57,59)(H,61,62)(H,63,64)/b8-6-,14-12-,19-17+,20-18-,27-24-,34-32-,40-38-.

What are the key properties of 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 974.35 g/mol, XLogP of 15.01, 49 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165196729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).