[3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C47H80O15P2 — CID 165215788

About [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 165215788) has the molecular formula C47H80O15P2 and a molecular weight of 947.09 g/mol. Its IUPAC name is [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 165215788
• Molecular Formula: C47H80O15P2
• Molecular Weight: 947.09 g/mol
• Exact Mass: 946.50
• IUPAC Name: [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CC/C=C/C/C=C\CCCCCCCC
• InChI: InChI=1S/C47H80O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-47(52)58-38-44(49)40-60-64(55,56)62-42-45(50)41-61-63(53,54)59-39-43(48)37-57-46(51)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-26,29,31,43-45,48-50H,3-4,6,8-10,12,14-16,19,22,27-28,30,32-42H2,1-2H3,(H,53,54)(H,55,56)/b7-5-,13-11-,18-17-,21-20-,25-23-,26-24-,31-29+
• InChIKey: GJXFGCBVSDKLMB-FQWKHRHISA-N
• XLogP: 10.16
• TPSA: 224.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 43
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.09
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 165215788) is [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CC/C=C/C/C=C\CCCCCCCC.

What is the InChIKey of [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is GJXFGCBVSDKLMB-FQWKHRHISA-N. The full InChI is InChI=1S/C47H80O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-47(52)58-38-44(49)40-60-64(55,56)62-42-45(50)41-61-63(53,54)59-39-43(48)37-57-46(51)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-26,29,31,43-45,48-50H,3-4,6,8-10,12,14-16,19,22,27-28,30,32-42H2,1-2H3,(H,53,54)(H,55,56)/b7-5-,13-11-,18-17-,21-20-,25-23-,26-24-,31-29+.

What are the key properties of [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 947.09 g/mol, XLogP of 10.16, 43 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 165215788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).