[(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate

C50H89O8P — CID 134773070

About [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate

[(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate (PubChem CID 134773070) has the molecular formula C50H89O8P and a molecular weight of 849.23 g/mol. Its IUPAC name is [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
• PubChem CID: 134773070
• Molecular Formula: C50H89O8P
• Molecular Weight: 849.23 g/mol
• Exact Mass: 848.63
• IUPAC Name: [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H89O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-45-50(52)58-48(47-57-59(53,54)55)46-56-49(51)44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,26,28,32,34,48H,3-5,7,9-11,13,15-17,19,21-25,27,29-31,33,35-47H2,1-2H3,(H2,53,54,55)/b8-6+,14-12+,20-18+,28-26+,34-32+/t48-/m1/s1
• InChIKey: VHPHCVWOVDEBTF-MZCMPJEOSA-N
• XLogP: 15.24
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.23
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?

The IUPAC name of [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate (CID 134773070) is [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate.

What is the SMILES notation for [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?

The canonical SMILES for [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?

The InChIKey is VHPHCVWOVDEBTF-MZCMPJEOSA-N. The full InChI is InChI=1S/C50H89O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-45-50(52)58-48(47-57-59(53,54)55)46-56-49(51)44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,26,28,32,34,48H,3-5,7,9-11,13,15-17,19,21-25,27,29-31,33,35-47H2,1-2H3,(H2,53,54,55)/b8-6+,14-12+,20-18+,28-26+,34-32+/t48-/m1/s1.

What are the key properties of [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate?

[(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate has a molecular weight of 849.23 g/mol, XLogP of 15.24, 44 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 134773070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).