[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

C41H73O11P — CID 156973993

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (PubChem CID 156973993) has the molecular formula C41H73O11P and a molecular weight of 773.00 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
• PubChem CID: 156973993
• Molecular Formula: C41H73O11P
• Molecular Weight: 773.00 g/mol
• Exact Mass: 772.49
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] (5S,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)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC(C)CC
• InChI: InChI=1S/C41H73O11P/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-28-37(43)29-26-31-40(45)49-34-39(35-51-53(47,48)50-33-38(44)32-42)52-41(46)30-25-22-19-16-15-17-20-23-27-36(3)5-2/h9-10,12-13,18,21,24,28,36-39,42-44H,4-8,11,14-17,19-20,22-23,25-27,29-35H2,1-3H3,(H,47,48)/b10-9-,13-12-,21-18-,28-24+/t36?,37-,38+,39-/m1/s1
• InChIKey: NGRPGIQUKPSGSI-GMMCNIDJSA-N
• XLogP: 8.99
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.00
LogP ≤ 5	8.99
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-(12-methyltetradecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (CID 156973993) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] (5S,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)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The InChIKey is NGRPGIQUKPSGSI-GMMCNIDJSA-N. The full InChI is InChI=1S/C41H73O11P/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-28-37(43)29-26-31-40(45)49-34-39(35-51-53(47,48)50-33-38(44)32-42)52-41(46)30-25-22-19-16-15-17-20-23-27-36(3)5-2/h9-10,12-13,18,21,24,28,36-39,42-44H,4-8,11,14-17,19-20,22-23,25-27,29-35H2,1-3H3,(H,47,48)/b10-9-,13-12-,21-18-,28-24+/t36?,37-,38+,39-/m1/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate has a molecular weight of 773.00 g/mol, XLogP of 8.99, 36 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-(12-methyltetradecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 156973993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).