2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C50H82NO10P — CID 165197784

About 2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 165197784) has the molecular formula C50H82NO10P and a molecular weight of 888.18 g/mol. Its IUPAC name is 2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165197784
• Molecular Formula: C50H82NO10P
• Molecular Weight: 888.18 g/mol
• Exact Mass: 887.57
• IUPAC Name: 2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C(=O)O
• InChI: InChI=1S/C50H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(53)51-47(50(55)56)45-61-62(57,58)60-44-46(52)43-59-49(54)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27,32,34,46-47,52H,3-5,7,9-10,15-16,20,23,26,28-31,33,35-45H2,1-2H3,(H,51,53)(H,55,56)(H,57,58)/b8-6-,13-11-,14-12-,19-17-,22-21-,25-24-,27-18-,34-32-
• InChIKey: CPZHEAFQNGYYQK-SXZBRNKFSA-N
• XLogP: 12.45
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.18
LogP ≤ 5	12.45
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-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 165197784) is 2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C(=O)O.

What is the InChIKey of 2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is CPZHEAFQNGYYQK-SXZBRNKFSA-N. The full InChI is InChI=1S/C50H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(53)51-47(50(55)56)45-61-62(57,58)60-44-46(52)43-59-49(54)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27,32,34,46-47,52H,3-5,7,9-10,15-16,20,23,26,28-31,33,35-45H2,1-2H3,(H,51,53)(H,55,56)(H,57,58)/b8-6-,13-11-,14-12-,19-17-,22-21-,25-24-,27-18-,34-32-.

What are the key properties of 2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 888.18 g/mol, XLogP of 12.45, 42 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165197784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).