[(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate

C49H83O9P — CID 156969820

About [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate

[(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate (PubChem CID 156969820) has the molecular formula C49H83O9P and a molecular weight of 847.17 g/mol. Its IUPAC name is [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
• PubChem CID: 156969820
• Molecular Formula: C49H83O9P
• Molecular Weight: 847.17 g/mol
• Exact Mass: 846.58
• IUPAC Name: [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
• SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C49H83O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-38-42-49(51)57-45(44-56-59(52,53)54)43-55-48(50)41-37-33-30-27-24-22-21-23-26-29-32-36-40-47-46(58-47)39-35-6-4-2/h6,12-13,22-24,26,30,32-33,35-36,45-47H,3-5,7-11,14-21,25,27-29,31,34,37-44H2,1-2H3,(H2,52,53,54)/b13-12-,24-22-,26-23-,33-30-,35-6-,36-32-/t45-,46?,47?/m1/s1
• InChIKey: KTXFQSOYPBSAIV-XXGWFBMWSA-N
• XLogP: 13.62
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.17
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	2
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate (CID 156969820) is [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate is CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?

The InChIKey is KTXFQSOYPBSAIV-XXGWFBMWSA-N. The full InChI is InChI=1S/C49H83O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-38-42-49(51)57-45(44-56-59(52,53)54)43-55-48(50)41-37-33-30-27-24-22-21-23-26-29-32-36-40-47-46(58-47)39-35-6-4-2/h6,12-13,22-24,26,30,32-33,35-36,45-47H,3-5,7-11,14-21,25,27-29,31,34,37-44H2,1-2H3,(H2,52,53,54)/b13-12-,24-22-,26-23-,33-30-,35-6-,36-32-/t45-,46?,47?/m1/s1.

What are the key properties of [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?

[(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate has a molecular weight of 847.17 g/mol, XLogP of 13.62, 41 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 156969820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).