[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

C43H76O14P2 — CID 156978716

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (PubChem CID 156978716) has the molecular formula C43H76O14P2 and a molecular weight of 879.01 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• PubChem CID: 156978716
• Molecular Formula: C43H76O14P2
• Molecular Weight: 879.01 g/mol
• Exact Mass: 878.47
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• SMILES: CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C43H76O14P2/c1-4-39(44)31-27-23-19-15-11-7-5-6-8-12-17-21-25-29-33-43(47)57-41(37-56-59(51,52)55-35-40(45)34-54-58(48,49)50)36-53-42(46)32-28-24-20-16-13-9-10-14-18-22-26-30-38(2)3/h6-8,11,17,19,21,23,27,31,38-41,44-45H,4-5,9-10,12-16,18,20,22,24-26,28-30,32-37H2,1-3H3,(H,51,52)(H2,48,49,50)/b8-6-,11-7-,21-17-,23-19-,31-27+/t39-,40+,41-/m1/s1
• InChIKey: FFSOVKSVKCMZGO-HYUUXOTGSA-N
• XLogP: 9.66
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.01
LogP ≤ 5	9.66
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-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (CID 156978716) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)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-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The InChIKey is FFSOVKSVKCMZGO-HYUUXOTGSA-N. The full InChI is InChI=1S/C43H76O14P2/c1-4-39(44)31-27-23-19-15-11-7-5-6-8-12-17-21-25-29-33-43(47)57-41(37-56-59(51,52)55-35-40(45)34-54-58(48,49)50)36-53-42(46)32-28-24-20-16-13-9-10-14-18-22-26-30-38(2)3/h6-8,11,17,19,21,23,27,31,38-41,44-45H,4-5,9-10,12-16,18,20,22,24-26,28-30,32-37H2,1-3H3,(H,51,52)(H2,48,49,50)/b8-6-,11-7-,21-17-,23-19-,31-27+/t39-,40+,41-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate has a molecular weight of 879.01 g/mol, XLogP of 9.66, 39 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-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is sourced from PubChem (CID 156978716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).