[3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate

C55H86O15P2 — CID 165297679

About [3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate

[3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate (PubChem CID 165297679) has the molecular formula C55H86O15P2 and a molecular weight of 1049.23 g/mol. Its IUPAC name is [3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate.

Molecular Properties

• Compound Name: [3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate
• PubChem CID: 165297679
• Molecular Formula: C55H86O15P2
• Molecular Weight: 1049.23 g/mol
• Exact Mass: 1048.54
• IUPAC Name: [3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCC/C=C/C=C/C=C/C=C/C=C\C=C\C=C\CC
• InChI: InChI=1S/C55H86O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-55(60)66-46-52(57)48-68-72(63,64)70-50-53(58)49-69-71(61,62)67-47-51(56)45-65-54(59)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5-8,10-14,16-20,22-25,27-31,33,51-53,56-58H,3-4,9,15,21,26,32,34-50H2,1-2H3,(H,61,62)(H,63,64)/b7-5-,8-6+,12-10+,13-11-,16-14-,19-17-,20-18+,24-23-,25-22+,29-27+,30-28-,33-31+
• InChIKey: SWGYOHGFVNKLIB-BFFQCABBSA-N
• XLogP: 12.16
• TPSA: 224.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 46
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.23
LogP ≤ 5	12.16
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

The IUPAC name of [3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate (CID 165297679) is [3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate.

What is the SMILES notation for [3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

The canonical SMILES for [3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCC/C=C/C=C/C=C/C=C/C=C\C=C\C=C\CC.

What is the InChIKey of [3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

The InChIKey is SWGYOHGFVNKLIB-BFFQCABBSA-N. The full InChI is InChI=1S/C55H86O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-55(60)66-46-52(57)48-68-72(63,64)70-50-53(58)49-69-71(61,62)67-47-51(56)45-65-54(59)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5-8,10-14,16-20,22-25,27-31,33,51-53,56-58H,3-4,9,15,21,26,32,34-50H2,1-2H3,(H,61,62)(H,63,64)/b7-5-,8-6+,12-10+,13-11-,16-14-,19-17-,20-18+,24-23-,25-22+,29-27+,30-28-,33-31+.

What are the key properties of [3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

[3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate has a molecular weight of 1049.23 g/mol, XLogP of 12.16, 46 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[3-[(7E,9E,11E,13E,15Z,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate is sourced from PubChem (CID 165297679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).