2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C52H94NO10P — CID 165193350

About 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 165193350) has the molecular formula C52H94NO10P and a molecular weight of 924.29 g/mol. Its IUPAC name is 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165193350
• Molecular Formula: C52H94NO10P
• Molecular Weight: 924.29 g/mol
• Exact Mass: 923.66
• IUPAC Name: 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC)C(=O)O
• InChI: InChI=1S/C52H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-29-31-33-35-37-39-41-43-50(55)53-49(52(57)58)47-63-64(59,60)62-46-48(54)45-61-51(56)44-42-40-38-36-34-32-30-27-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,48-49,54H,3-5,7,9-11,13,15-16,21-47H2,1-2H3,(H,53,55)(H,57,58)(H,59,60)/b8-6-,14-12-,19-17+,20-18-
• InChIKey: BYLDUWTUKPLBBV-RCDYTIAJSA-N
• XLogP: 14.12
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.29
LogP ≤ 5	14.12
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-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 165193350) is 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=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-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is BYLDUWTUKPLBBV-RCDYTIAJSA-N. The full InChI is InChI=1S/C52H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-29-31-33-35-37-39-41-43-50(55)53-49(52(57)58)47-63-64(59,60)62-46-48(54)45-61-51(56)44-42-40-38-36-34-32-30-27-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,48-49,54H,3-5,7,9-11,13,15-16,21-47H2,1-2H3,(H,53,55)(H,57,58)(H,59,60)/b8-6-,14-12-,19-17+,20-18-.

What are the key properties of 2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

2-[[(E)-hexacos-17-enoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 924.29 g/mol, XLogP of 14.12, 48 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-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165193350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).