[3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate

C89H144O16P2 — CID 165198003

About [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate

[3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate (PubChem CID 165198003) has the molecular formula C89H144O16P2 and a molecular weight of 1532.06 g/mol. Its IUPAC name is [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate.

Molecular Properties

• Compound Name: [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate
• PubChem CID: 165198003
• Molecular Formula: C89H144O16P2
• Molecular Weight: 1532.06 g/mol
• Exact Mass: 1530.99
• IUPAC Name: [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-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)CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C89H144O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-41-43-45-46-49-51-54-57-60-63-66-69-72-75-87(92)99-78-84(90)79-101-106(95,96)102-80-85(91)81-103-107(97,98)104-83-86(105-89(94)77-74-71-68-65-62-59-56-53-48-33-30-27-24-21-18-15-12-9-6-3)82-100-88(93)76-73-70-67-64-61-58-55-52-50-47-44-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-42,44,48,53,59,62,68,71,84-86,90-91H,4-6,13-15,22-24,31-33,38-39,43,45-47,49-52,54-58,60-61,63-67,69-70,72-83H2,1-3H3,(H,95,96)(H,97,98)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,41-40-,44-42-,53-48-,62-59-,71-68-
• InChIKey: CQVSRSZKQAHVEY-DZSWNGQLSA-N
• XLogP: 24.32
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 75
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.06
LogP ≤ 5	24.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

The IUPAC name of [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate (CID 165198003) is [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate.

What is the SMILES notation for [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

The canonical SMILES for [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-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)CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

The InChIKey is CQVSRSZKQAHVEY-DZSWNGQLSA-N. The full InChI is InChI=1S/C89H144O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-41-43-45-46-49-51-54-57-60-63-66-69-72-75-87(92)99-78-84(90)79-101-106(95,96)102-80-85(91)81-103-107(97,98)104-83-86(105-89(94)77-74-71-68-65-62-59-56-53-48-33-30-27-24-21-18-15-12-9-6-3)82-100-88(93)76-73-70-67-64-61-58-55-52-50-47-44-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-42,44,48,53,59,62,68,71,84-86,90-91H,4-6,13-15,22-24,31-33,38-39,43,45-47,49-52,54-58,60-61,63-67,69-70,72-83H2,1-3H3,(H,95,96)(H,97,98)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,41-40-,44-42-,53-48-,62-59-,71-68-.

What are the key properties of [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

[3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate has a molecular weight of 1532.06 g/mol, XLogP of 24.32, 75 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate is sourced from PubChem (CID 165198003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).