[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

C40H72NO10P — CID 156964172

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (PubChem CID 156964172) has the molecular formula C40H72NO10P and a molecular weight of 757.99 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• PubChem CID: 156964172
• Molecular Formula: C40H72NO10P
• Molecular Weight: 757.99 g/mol
• Exact Mass: 757.49
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C40H72NO10P/c1-3-5-7-9-11-12-13-14-15-16-18-24-30-40(45)51-38(35-50-52(46,47)49-33-32-41)34-48-39(44)31-25-29-37(43)28-23-20-19-22-27-36(42)26-21-17-10-8-6-4-2/h17,19-23,27-28,36-38,42-43H,3-16,18,24-26,29-35,41H2,1-2H3,(H,46,47)/b20-19+,21-17-,27-22+,28-23-/t36-,37-,38-/m1/s1
• InChIKey: BURGVPCWJBAJJY-QXCKLIAGSA-N
• XLogP: 8.71
• TPSA: 174.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.99
LogP ≤ 5	8.71
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-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (CID 156964172) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The InChIKey is BURGVPCWJBAJJY-QXCKLIAGSA-N. The full InChI is InChI=1S/C40H72NO10P/c1-3-5-7-9-11-12-13-14-15-16-18-24-30-40(45)51-38(35-50-52(46,47)49-33-32-41)34-48-39(44)31-25-29-37(43)28-23-20-19-22-27-36(42)26-21-17-10-8-6-4-2/h17,19-23,27-28,36-38,42-43H,3-16,18,24-26,29-35,41H2,1-2H3,(H,46,47)/b20-19+,21-17-,27-22+,28-23-/t36-,37-,38-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate has a molecular weight of 757.99 g/mol, XLogP of 8.71, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is sourced from PubChem (CID 156964172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).