[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

C44H80O14P2 — CID 156975858

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (PubChem CID 156975858) has the molecular formula C44H80O14P2 and a molecular weight of 895.06 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
• PubChem CID: 156975858
• Molecular Formula: C44H80O14P2
• Molecular Weight: 895.06 g/mol
• Exact Mass: 894.50
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C44H80O14P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-43(47)54-38-42(39-57-60(52,53)56-37-41(46)36-55-59(49,50)51)58-44(48)35-31-33-40(45)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,19,21,25,27,29,32,40-42,45-46H,3-11,13,15-18,20,22-24,26,28,30-31,33-39H2,1-2H3,(H,52,53)(H2,49,50,51)/b14-12-,21-19-,27-25-,32-29+/t40-,41-,42+/m0/s1
• InChIKey: IXSROHBJDYGPOS-QEMWWDGUSA-N
• XLogP: 10.42
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.06
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (CID 156975858) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The InChIKey is IXSROHBJDYGPOS-QEMWWDGUSA-N. The full InChI is InChI=1S/C44H80O14P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-43(47)54-38-42(39-57-60(52,53)56-37-41(46)36-55-59(49,50)51)58-44(48)35-31-33-40(45)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,19,21,25,27,29,32,40-42,45-46H,3-11,13,15-18,20,22-24,26,28,30-31,33-39H2,1-2H3,(H,52,53)(H2,49,50,51)/b14-12-,21-19-,27-25-,32-29+/t40-,41-,42+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate has a molecular weight of 895.06 g/mol, XLogP of 10.42, 42 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 156975858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).