[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

C40H67O9P — CID 156971057

About [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (PubChem CID 156971057) has the molecular formula C40H67O9P and a molecular weight of 722.94 g/mol. Its IUPAC name is [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• PubChem CID: 156971057
• Molecular Formula: C40H67O9P
• Molecular Weight: 722.94 g/mol
• Exact Mass: 722.45
• IUPAC Name: [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• SMILES: CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C40H67O9P/c1-4-5-24-30-37(41)31-26-21-17-13-9-7-6-8-10-14-19-23-28-33-40(43)49-38(35-48-50(44,45)46)34-47-39(42)32-27-22-18-15-11-12-16-20-25-29-36(2)3/h5,7-10,17,19,21,23-24,26,31,36-38,41H,4,6,11-16,18,20,22,25,27-30,32-35H2,1-3H3,(H2,44,45,46)/b9-7-,10-8-,21-17+,23-19-,24-5-,31-26+/t37?,38-/m1/s1
• InChIKey: REDQWEBNCWFNJV-KQUHLPRYSA-N
• XLogP: 9.95
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.94
LogP ≤ 5	9.95
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)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The IUPAC name of [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (CID 156971057) is [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The InChIKey is REDQWEBNCWFNJV-KQUHLPRYSA-N. The full InChI is InChI=1S/C40H67O9P/c1-4-5-24-30-37(41)31-26-21-17-13-9-7-6-8-10-14-19-23-28-33-40(43)49-38(35-48-50(44,45)46)34-47-39(42)32-27-22-18-15-11-12-16-20-25-29-36(2)3/h5,7-10,17,19,21,23-24,26,31,36-38,41H,4,6,11-16,18,20,22,25,27-30,32-35H2,1-3H3,(H2,44,45,46)/b9-7-,10-8-,21-17+,23-19-,24-5-,31-26+/t37?,38-/m1/s1.

What are the key properties of [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate has a molecular weight of 722.94 g/mol, XLogP of 9.95, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is sourced from PubChem (CID 156971057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).