[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C43H76NO10P — CID 156965745

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 156965745) has the molecular formula C43H76NO10P and a molecular weight of 798.05 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 156965745
• Molecular Formula: C43H76NO10P
• Molecular Weight: 798.05 g/mol
• Exact Mass: 797.52
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC[C@@H](O)[C@H](O)C/C=C\CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H76NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-30-34-43(48)54-39(38-53-55(49,50)52-36-35-44)37-51-42(47)33-29-26-22-24-28-32-41(46)40(45)31-27-23-10-8-6-4-2/h11-12,14-15,17-18,20-21,23,27,39-41,45-46H,3-10,13,16,19,22,24-26,28-38,44H2,1-2H3,(H,49,50)/b12-11-,15-14-,18-17-,21-20-,27-23-/t39-,40-,41-/m1/s1
• InChIKey: LQRIHWWSNLBXFI-BQUKTCRNSA-N
• XLogP: 9.66
• TPSA: 174.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.05
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 156965745) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC[C@@H](O)[C@H](O)C/C=C\CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is LQRIHWWSNLBXFI-BQUKTCRNSA-N. The full InChI is InChI=1S/C43H76NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-30-34-43(48)54-39(38-53-55(49,50)52-36-35-44)37-51-42(47)33-29-26-22-24-28-32-41(46)40(45)31-27-23-10-8-6-4-2/h11-12,14-15,17-18,20-21,23,27,39-41,45-46H,3-10,13,16,19,22,24-26,28-38,44H2,1-2H3,(H,49,50)/b12-11-,15-14-,18-17-,21-20-,27-23-/t39-,40-,41-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 798.05 g/mol, XLogP of 9.66, 38 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156965745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).