3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(Z)-nonadec-9-enoyl]amino]propanoic acid

C49H82NO10P — CID 165275587

About 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(Z)-nonadec-9-enoyl]amino]propanoic acid

3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(Z)-nonadec-9-enoyl]amino]propanoic acid (PubChem CID 165275587) has the molecular formula C49H82NO10P and a molecular weight of 876.17 g/mol. Its IUPAC name is 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(Z)-nonadec-9-enoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(Z)-nonadec-9-enoyl]amino]propanoic acid
• PubChem CID: 165275587
• Molecular Formula: C49H82NO10P
• Molecular Weight: 876.17 g/mol
• Exact Mass: 875.57
• IUPAC Name: 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(Z)-nonadec-9-enoyl]amino]propanoic 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)CCCCCCC/C=C\CCCCCCCCC)C(=O)O
• InChI: InChI=1S/C49H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-48(53)58-42-45(51)43-59-61(56,57)60-44-46(49(54)55)50-47(52)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25-27,31,33,45-46,51H,3-4,6,8-10,12,14-16,18,21,24,28-30,32,34-44H2,1-2H3,(H,50,52)(H,54,55)(H,56,57)/b7-5-,13-11-,19-17-,23-22-,26-20-,27-25-,33-31-
• InChIKey: PNPNLVBMQAXNCU-ZAEMVAMVSA-N
• XLogP: 12.28
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.17
LogP ≤ 5	12.28
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,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(Z)-nonadec-9-enoyl]amino]propanoic acid?

The IUPAC name of 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(Z)-nonadec-9-enoyl]amino]propanoic acid (CID 165275587) is 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(Z)-nonadec-9-enoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(Z)-nonadec-9-enoyl]amino]propanoic 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)CCCCCCC/C=C\CCCCCCCCC)C(=O)O.

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

The InChIKey is PNPNLVBMQAXNCU-ZAEMVAMVSA-N. The full InChI is InChI=1S/C49H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-48(53)58-42-45(51)43-59-61(56,57)60-44-46(49(54)55)50-47(52)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25-27,31,33,45-46,51H,3-4,6,8-10,12,14-16,18,21,24,28-30,32,34-44H2,1-2H3,(H,50,52)(H,54,55)(H,56,57)/b7-5-,13-11-,19-17-,23-22-,26-20-,27-25-,33-31-.

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

3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(Z)-nonadec-9-enoyl]amino]propanoic acid has a molecular weight of 876.17 g/mol, XLogP of 12.28, 42 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,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxy-2-[[(Z)-nonadec-9-enoyl]amino]propanoic acid is sourced from PubChem (CID 165275587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).