[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C48H73O8P — CID 138267066

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 138267066) has the molecular formula C48H73O8P and a molecular weight of 809.08 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 138267066
• Molecular Formula: C48H73O8P
• Molecular Weight: 809.08 g/mol
• Exact Mass: 808.50
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (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\C/C=C\CCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC
• InChI: InChI=1S/C48H73O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-47(49)54-44-46(45-55-57(51,52)53-3)56-48(50)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,24-27,30-33,37,39,46H,4-5,10-11,16-17,22-23,28-29,34-36,38,40-45H2,1-3H3,(H,51,52)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-,39-37-
• InChIKey: TUTGRPQTZNQHAV-XPTQMGEGSA-N
• XLogP: 13.38
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.08
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 138267066) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (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\C/C=C\CCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is TUTGRPQTZNQHAV-XPTQMGEGSA-N. The full InChI is InChI=1S/C48H73O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-47(49)54-44-46(45-55-57(51,52)53-3)56-48(50)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,24-27,30-33,37,39,46H,4-5,10-11,16-17,22-23,28-29,34-36,38,40-45H2,1-3H3,(H,51,52)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-,39-37-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 809.08 g/mol, XLogP of 13.38, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 138267066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).