[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate

C50H90NO8P — CID 165202069

About [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate (PubChem CID 165202069) has the molecular formula C50H90NO8P and a molecular weight of 864.24 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate
• PubChem CID: 165202069
• Molecular Formula: C50H90NO8P
• Molecular Weight: 864.24 g/mol
• Exact Mass: 863.64
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-49(53)51-44-45-58-60(55,56)59-47-48(52)46-57-50(54)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26,28,48,52H,3-4,6,8-10,12,14-16,18,20-22,25,27,29-47H2,1-2H3,(H,51,53)(H,55,56)/b7-5-,13-11-,19-17-,24-23-,28-26-
• InChIKey: DGVMFWBJPOIIHP-OHJCUUBVSA-N
• XLogP: 14.05
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.24
LogP ≤ 5	14.05
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,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate (CID 165202069) is [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate?

The InChIKey is DGVMFWBJPOIIHP-OHJCUUBVSA-N. The full InChI is InChI=1S/C50H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-49(53)51-44-45-58-60(55,56)59-47-48(52)46-57-50(54)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26,28,48,52H,3-4,6,8-10,12,14-16,18,20-22,25,27,29-47H2,1-2H3,(H,51,53)(H,55,56)/b7-5-,13-11-,19-17-,24-23-,28-26-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate?

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate has a molecular weight of 864.24 g/mol, XLogP of 14.05, 45 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,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate is sourced from PubChem (CID 165202069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).