[(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] henicosanoate

C46H79O9P — CID 156968885

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] henicosanoate

[(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] henicosanoate (PubChem CID 156968885) has the molecular formula C46H79O9P and a molecular weight of 807.10 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] henicosanoate.

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] henicosanoate
• PubChem CID: 156968885
• Molecular Formula: C46H79O9P
• Molecular Weight: 807.10 g/mol
• Exact Mass: 806.55
• 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] henicosanoate
• 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)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H79O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-35-39-46(48)54-42(41-53-56(49,50)51)40-52-45(47)38-34-30-27-24-21-19-18-20-23-26-29-33-37-44-43(55-44)36-32-6-4-2/h6,19-21,23,27,29-30,32-33,42-44H,3-5,7-18,22,24-26,28,31,34-41H2,1-2H3,(H2,49,50,51)/b21-19-,23-20-,30-27-,32-6-,33-29-/t42-,43?,44?/m1/s1
• InChIKey: GKQNGWZTMDXPLP-YRGKBYDLSA-N
• XLogP: 12.67
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.10
LogP ≤ 5	12.67
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] henicosanoate?

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] henicosanoate (CID 156968885) 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] henicosanoate.

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] henicosanoate?

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] henicosanoate 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)CCCCCCCCCCCCCCCCCCCC.

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] henicosanoate?

The InChIKey is GKQNGWZTMDXPLP-YRGKBYDLSA-N. The full InChI is InChI=1S/C46H79O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-35-39-46(48)54-42(41-53-56(49,50)51)40-52-45(47)38-34-30-27-24-21-19-18-20-23-26-29-33-37-44-43(55-44)36-32-6-4-2/h6,19-21,23,27,29-30,32-33,42-44H,3-5,7-18,22,24-26,28,31,34-41H2,1-2H3,(H2,49,50,51)/b21-19-,23-20-,30-27-,32-6-,33-29-/t42-,43?,44?/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] henicosanoate?

[(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] henicosanoate has a molecular weight of 807.10 g/mol, XLogP of 12.67, 39 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] henicosanoate is sourced from PubChem (CID 156968885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).