[(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

C37H63O9P — CID 156970938

About [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

[(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (PubChem CID 156970938) has the molecular formula C37H63O9P and a molecular weight of 682.88 g/mol. Its IUPAC name is [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• PubChem CID: 156970938
• Molecular Formula: C37H63O9P
• Molecular Weight: 682.88 g/mol
• Exact Mass: 682.42
• IUPAC Name: [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC(C)C
• InChI: InChI=1S/C37H63O9P/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-27-34(38)28-25-30-36(39)44-31-35(32-45-47(41,42)43)46-37(40)29-24-21-18-15-14-16-19-22-26-33(2)3/h5-6,8-9,11-12,17,20,23,27,33-35,38H,4,7,10,13-16,18-19,21-22,24-26,28-32H2,1-3H3,(H2,41,42,43)/b6-5-,9-8-,12-11-,20-17-,27-23+/t34?,35-/m1/s1
• InChIKey: RGGSXFBDMAGVRO-RBLXUVNXSA-N
• XLogP: 9.00
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.88
LogP ≤ 5	9.00
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-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The IUPAC name of [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (CID 156970938) is [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The canonical SMILES for [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The InChIKey is RGGSXFBDMAGVRO-RBLXUVNXSA-N. The full InChI is InChI=1S/C37H63O9P/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-27-34(38)28-25-30-36(39)44-31-35(32-45-47(41,42)43)46-37(40)29-24-21-18-15-14-16-19-22-26-33(2)3/h5-6,8-9,11-12,17,20,23,27,33-35,38H,4,7,10,13-16,18-19,21-22,24-26,28-32H2,1-3H3,(H2,41,42,43)/b6-5-,9-8-,12-11-,20-17-,27-23+/t34?,35-/m1/s1.

What are the key properties of [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

[(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate has a molecular weight of 682.88 g/mol, XLogP of 9.00, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is sourced from PubChem (CID 156970938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).