2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C52H84NO10P — CID 165182219

About 2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 165182219) has the molecular formula C52H84NO10P and a molecular weight of 914.21 g/mol. Its IUPAC name is 2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165182219
• Molecular Formula: C52H84NO10P
• Molecular Weight: 914.21 g/mol
• Exact Mass: 913.58
• IUPAC Name: 2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)C(=O)O
• InChI: InChI=1S/C52H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(56)61-45-48(54)46-62-64(59,60)63-47-49(52(57)58)53-50(55)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-24,28,30,34,36,40,42,48-49,54H,3-4,6,8-10,15-16,21-22,25-27,29,31-33,35,37-39,41,43-47H2,1-2H3,(H,53,55)(H,57,58)(H,59,60)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-23-,30-28-,36-34-,42-40-
• InChIKey: AGCFIOYWVPNQRP-LQKSQCRESA-N
• XLogP: 13.00
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.21
LogP ≤ 5	13.00
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-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 165182219) is 2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)C(=O)O.

What is the InChIKey of 2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is AGCFIOYWVPNQRP-LQKSQCRESA-N. The full InChI is InChI=1S/C52H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(56)61-45-48(54)46-62-64(59,60)63-47-49(52(57)58)53-50(55)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-24,28,30,34,36,40,42,48-49,54H,3-4,6,8-10,15-16,21-22,25-27,29,31-33,35,37-39,41,43-47H2,1-2H3,(H,53,55)(H,57,58)(H,59,60)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-23-,30-28-,36-34-,42-40-.

What are the key properties of 2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 914.21 g/mol, XLogP of 13.00, 43 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165182219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).