[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate

C45H76NO8P — CID 165241621

About [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate

[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate (PubChem CID 165241621) has the molecular formula C45H76NO8P and a molecular weight of 790.08 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate
• PubChem CID: 165241621
• Molecular Formula: C45H76NO8P
• Molecular Weight: 790.08 g/mol
• Exact Mass: 789.53
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(48)46-39-40-53-55(50,51)54-42-43(47)41-52-45(49)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,23-24,27,29,43,47H,3-4,6,8-10,12,15,19,22,25-26,28,30-42H2,1-2H3,(H,46,48)(H,50,51)/b7-5-,13-11-,16-14-,18-17-,21-20-,24-23-,29-27-
• InChIKey: KICOXWIXKIKJSC-QWKDVQQLSA-N
• XLogP: 11.66
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.08
LogP ≤ 5	11.66
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-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate (CID 165241621) is [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate?

The InChIKey is KICOXWIXKIKJSC-QWKDVQQLSA-N. The full InChI is InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(48)46-39-40-53-55(50,51)54-42-43(47)41-52-45(49)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,23-24,27,29,43,47H,3-4,6,8-10,12,15,19,22,25-26,28,30-42H2,1-2H3,(H,46,48)(H,50,51)/b7-5-,13-11-,16-14-,18-17-,21-20-,24-23-,29-27-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate?

[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate has a molecular weight of 790.08 g/mol, XLogP of 11.66, 38 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-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 165241621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).