[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate

C41H72NO9P — CID 134783653

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 134783653) has the molecular formula C41H72NO9P and a molecular weight of 754.00 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 134783653
• Molecular Formula: C41H72NO9P
• Molecular Weight: 754.00 g/mol
• Exact Mass: 753.49
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC(O)CC
• InChI: InChI=1S/C41H72NO9P/c1-3-5-6-7-8-9-10-13-17-20-23-26-29-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-30-27-24-21-18-15-12-11-14-16-19-22-25-28-31-38(43)4-2/h9-10,12,14-16,21-22,24-25,38-39,43H,3-8,11,13,17-20,23,26-37,42H2,1-2H3,(H,46,47)/b10-9-,15-12-,16-14-,24-21-,25-22-
• InChIKey: ZDCQEGRZBIKTCV-BPTHFSRZSA-N
• XLogP: 9.91
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.00
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate (CID 134783653) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC(O)CC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is ZDCQEGRZBIKTCV-BPTHFSRZSA-N. The full InChI is InChI=1S/C41H72NO9P/c1-3-5-6-7-8-9-10-13-17-20-23-26-29-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-30-27-24-21-18-15-12-11-14-16-19-22-25-28-31-38(43)4-2/h9-10,12,14-16,21-22,24-25,38-39,43H,3-8,11,13,17-20,23,26-37,42H2,1-2H3,(H,46,47)/b10-9-,15-12-,16-14-,24-21-,25-22-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 754.00 g/mol, XLogP of 9.91, 36 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134783653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).