[(2R)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

C40H69O9P — CID 156971246

About [(2R)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

[(2R)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (PubChem CID 156971246) has the molecular formula C40H69O9P and a molecular weight of 724.96 g/mol. Its IUPAC name is [(2R)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• PubChem CID: 156971246
• Molecular Formula: C40H69O9P
• Molecular Weight: 724.96 g/mol
• Exact Mass: 724.47
• IUPAC Name: [(2R)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• SMILES: CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C40H69O9P/c1-4-5-30-37(41)31-26-22-18-14-10-6-7-11-15-19-23-27-32-39(42)47-34-38(35-48-50(44,45)46)49-40(43)33-28-24-20-16-12-8-9-13-17-21-25-29-36(2)3/h5-7,14-15,18-19,22,26,30,36-38,41H,4,8-13,16-17,20-21,23-25,27-29,31-35H2,1-3H3,(H2,44,45,46)/b7-6-,18-14-,19-15-,26-22+,30-5-/t37?,38-/m1/s1
• InChIKey: JLBQIILKSNPJSL-PBLXFGOWSA-N
• XLogP: 10.17
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.96
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The IUPAC name of [(2R)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (CID 156971246) is [(2R)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

What is the SMILES notation for [(2R)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The canonical SMILES for [(2R)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The InChIKey is JLBQIILKSNPJSL-PBLXFGOWSA-N. The full InChI is InChI=1S/C40H69O9P/c1-4-5-30-37(41)31-26-22-18-14-10-6-7-11-15-19-23-27-32-39(42)47-34-38(35-48-50(44,45)46)49-40(43)33-28-24-20-16-12-8-9-13-17-21-25-29-36(2)3/h5-7,14-15,18-19,22,26,30,36-38,41H,4,8-13,16-17,20-21,23-25,27-29,31-35H2,1-3H3,(H2,44,45,46)/b7-6-,18-14-,19-15-,26-22+,30-5-/t37?,38-/m1/s1.

What are the key properties of [(2R)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

[(2R)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate has a molecular weight of 724.96 g/mol, XLogP of 10.17, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(15-methylhexadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is sourced from PubChem (CID 156971246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).