[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

C46H83O11P — CID 156975255

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (PubChem CID 156975255) has the molecular formula C46H83O11P and a molecular weight of 843.13 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
• PubChem CID: 156975255
• Molecular Formula: C46H83O11P
• Molecular Weight: 843.13 g/mol
• Exact Mass: 842.57
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C46H83O11P/c1-4-5-6-7-8-15-19-23-28-33-42(48)34-29-24-21-26-30-35-45(50)54-39-44(40-56-58(52,53)55-38-43(49)37-47)57-46(51)36-31-25-20-17-14-12-10-9-11-13-16-18-22-27-32-41(2)3/h8,15,21,23-24,28-29,34,41-44,47-49H,4-7,9-14,16-20,22,25-27,30-33,35-40H2,1-3H3,(H,52,53)/b15-8-,24-21+,28-23-,34-29-/t42?,43-,44+/m0/s1
• InChIKey: PSSZAVSZWGBQQL-KAQIBENQSA-N
• XLogP: 10.94
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.13
LogP ≤ 5	10.94
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (CID 156975255) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate is CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The InChIKey is PSSZAVSZWGBQQL-KAQIBENQSA-N. The full InChI is InChI=1S/C46H83O11P/c1-4-5-6-7-8-15-19-23-28-33-42(48)34-29-24-21-26-30-35-45(50)54-39-44(40-56-58(52,53)55-38-43(49)37-47)57-46(51)36-31-25-20-17-14-12-10-9-11-13-16-18-22-27-32-41(2)3/h8,15,21,23-24,28-29,34,41-44,47-49H,4-7,9-14,16-20,22,25-27,30-33,35-40H2,1-3H3,(H,52,53)/b15-8-,24-21+,28-23-,34-29-/t42?,43-,44+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate has a molecular weight of 843.13 g/mol, XLogP of 10.94, 41 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate is sourced from PubChem (CID 156975255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).