[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate

C43H70NO9P — CID 156965083

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate (PubChem CID 156965083) has the molecular formula C43H70NO9P and a molecular weight of 776.00 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
• PubChem CID: 156965083
• Molecular Formula: C43H70NO9P
• Molecular Weight: 776.00 g/mol
• Exact Mass: 775.48
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H70NO9P/c1-3-5-7-8-9-10-11-12-13-14-17-21-24-27-31-35-43(47)53-41(39-52-54(48,49)51-37-36-44)38-50-42(46)34-30-26-23-20-18-15-16-19-22-25-29-33-40(45)32-28-6-4-2/h5,7,9-10,12-13,15-17,20-23,25,29,33,40-41,45H,3-4,6,8,11,14,18-19,24,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b7-5-,10-9-,13-12-,16-15-,21-17-,23-20-,25-22-,33-29+/t40-,41-/m1/s1
• InChIKey: NYICLLDZVOWJRP-LVPSYVOHSA-N
• XLogP: 10.02
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.00
LogP ≤ 5	10.02
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate (CID 156965083) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The InChIKey is NYICLLDZVOWJRP-LVPSYVOHSA-N. The full InChI is InChI=1S/C43H70NO9P/c1-3-5-7-8-9-10-11-12-13-14-17-21-24-27-31-35-43(47)53-41(39-52-54(48,49)51-37-36-44)38-50-42(46)34-30-26-23-20-18-15-16-19-22-25-29-33-40(45)32-28-6-4-2/h5,7,9-10,12-13,15-17,20-23,25,29,33,40-41,45H,3-4,6,8,11,14,18-19,24,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b7-5-,10-9-,13-12-,16-15-,21-17-,23-20-,25-22-,33-29+/t40-,41-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate has a molecular weight of 776.00 g/mol, XLogP of 10.02, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 156965083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).