[3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate

C47H84NO8P — CID 165205450

About [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate

[3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate (PubChem CID 165205450) has the molecular formula C47H84NO8P and a molecular weight of 822.16 g/mol. Its IUPAC name is [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate.

Molecular Properties

• Compound Name: [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate
• PubChem CID: 165205450
• Molecular Formula: C47H84NO8P
• Molecular Weight: 822.16 g/mol
• Exact Mass: 821.59
• IUPAC Name: [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C47H84NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-47(51)54-43-45(49)44-56-57(52,53)55-42-41-48-46(50)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-18,20-21,45,49H,3-7,9,12,15,19,22-44H2,1-2H3,(H,48,50)(H,52,53)/b10-8-,13-11-,16-14-,18-17-,21-20-
• InChIKey: DUJQIPDLCMVRTA-LDBLBGEASA-N
• XLogP: 12.88
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.16
LogP ≤ 5	12.88
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 [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate?

The IUPAC name of [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate (CID 165205450) is [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate.

What is the SMILES notation for [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate?

The canonical SMILES for [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate?

The InChIKey is DUJQIPDLCMVRTA-LDBLBGEASA-N. The full InChI is InChI=1S/C47H84NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-47(51)54-43-45(49)44-56-57(52,53)55-42-41-48-46(50)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-18,20-21,45,49H,3-7,9,12,15,19,22-44H2,1-2H3,(H,48,50)(H,52,53)/b10-8-,13-11-,16-14-,18-17-,21-20-.

What are the key properties of [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate?

[3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate has a molecular weight of 822.16 g/mol, XLogP of 12.88, 42 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate is sourced from PubChem (CID 165205450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).