[(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

C43H77O10P — CID 156971567

About [(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

[(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (PubChem CID 156971567) has the molecular formula C43H77O10P and a molecular weight of 785.05 g/mol. Its IUPAC name is [(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• PubChem CID: 156971567
• Molecular Formula: C43H77O10P
• Molecular Weight: 785.05 g/mol
• Exact Mass: 784.53
• IUPAC Name: [(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• SMILES: CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C43H77O10P/c1-4-5-23-30-39(44)31-25-20-16-14-17-21-26-32-40(45)33-28-35-42(46)51-36-41(37-52-54(48,49)50)53-43(47)34-27-22-18-13-11-9-7-6-8-10-12-15-19-24-29-38(2)3/h16-17,20-21,25-26,31-32,38-41,44-45H,4-15,18-19,22-24,27-30,33-37H2,1-3H3,(H2,48,49,50)/b20-16-,21-17-,31-25+,32-26+/t39-,40-,41+/m0/s1
• InChIKey: LZROPULSAQKZBM-BXWVPPNTSA-N
• XLogP: 10.54
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.05
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The IUPAC name of [(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (CID 156971567) is [(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The InChIKey is LZROPULSAQKZBM-BXWVPPNTSA-N. The full InChI is InChI=1S/C43H77O10P/c1-4-5-23-30-39(44)31-25-20-16-14-17-21-26-32-40(45)33-28-35-42(46)51-36-41(37-52-54(48,49)50)53-43(47)34-27-22-18-13-11-9-7-6-8-10-12-15-19-24-29-38(2)3/h16-17,20-21,25-26,31-32,38-41,44-45H,4-15,18-19,22-24,27-30,33-37H2,1-3H3,(H2,48,49,50)/b20-16-,21-17-,31-25+,32-26+/t39-,40-,41+/m0/s1.

What are the key properties of [(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

[(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate has a molecular weight of 785.05 g/mol, XLogP of 10.54, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(18-methylnonadecanoyloxy)-3-phosphonooxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is sourced from PubChem (CID 156971567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).