[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C46H78NO8P — CID 165224244

About [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 165224244) has the molecular formula C46H78NO8P and a molecular weight of 804.10 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 165224244
• Molecular Formula: C46H78NO8P
• Molecular Weight: 804.10 g/mol
• Exact Mass: 803.55
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C46H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)53-42-44(48)43-55-56(51,52)54-41-40-47-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27,29,44,48H,3-4,6,8-10,12,15,18,21,25-26,28,30-43H2,1-2H3,(H,47,49)(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-22-,24-20-,29-27-
• InChIKey: HRJGFMMLTJJGHK-YHEQCFNFSA-N
• XLogP: 12.05
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.10
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 165224244) is [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is HRJGFMMLTJJGHK-YHEQCFNFSA-N. The full InChI is InChI=1S/C46H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)53-42-44(48)43-55-56(51,52)54-41-40-47-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27,29,44,48H,3-4,6,8-10,12,15,18,21,25-26,28,30-43H2,1-2H3,(H,47,49)(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-22-,24-20-,29-27-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 804.10 g/mol, XLogP of 12.05, 39 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 165224244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).