[3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate

C85H138O16P2 — CID 165190063

About [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate

[3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate (PubChem CID 165190063) has the molecular formula C85H138O16P2 and a molecular weight of 1477.97 g/mol. Its IUPAC name is [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate.

Molecular Properties

• Compound Name: [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate
• PubChem CID: 165190063
• Molecular Formula: C85H138O16P2
• Molecular Weight: 1477.97 g/mol
• Exact Mass: 1476.95
• IUPAC Name: [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C85H138O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-42-43-44-46-49-50-53-56-59-62-65-68-71-83(88)95-74-80(86)75-97-102(91,92)98-76-81(87)77-99-103(93,94)100-79-82(101-85(90)73-70-67-64-61-58-55-52-47-30-27-24-21-18-15-12-9-6-3)78-96-84(89)72-69-66-63-60-57-54-51-48-45-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-34,36-37,45,48,52,54-55,57,61,64,80-82,86-87H,4-6,13-15,22-24,31-32,35,38-44,46-47,49-51,53,56,58-60,62-63,65-79H2,1-3H3,(H,91,92)(H,93,94)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,34-33-,37-36-,48-45-,55-52-,57-54-,64-61-
• InChIKey: BLCNMOIDFIHZCA-ZYGHEBDISA-N
• XLogP: 22.98
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 72
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.97
LogP ≤ 5	22.98
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-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

The IUPAC name of [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate (CID 165190063) is [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate.

What is the SMILES notation for [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

The canonical SMILES for [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

The InChIKey is BLCNMOIDFIHZCA-ZYGHEBDISA-N. The full InChI is InChI=1S/C85H138O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-42-43-44-46-49-50-53-56-59-62-65-68-71-83(88)95-74-80(86)75-97-102(91,92)98-76-81(87)77-99-103(93,94)100-79-82(101-85(90)73-70-67-64-61-58-55-52-47-30-27-24-21-18-15-12-9-6-3)78-96-84(89)72-69-66-63-60-57-54-51-48-45-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-34,36-37,45,48,52,54-55,57,61,64,80-82,86-87H,4-6,13-15,22-24,31-32,35,38-44,46-47,49-51,53,56,58-60,62-63,65-79H2,1-3H3,(H,91,92)(H,93,94)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,34-33-,37-36-,48-45-,55-52-,57-54-,64-61-.

What are the key properties of [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate?

[3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate has a molecular weight of 1477.97 g/mol, XLogP of 22.98, 72 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate is sourced from PubChem (CID 165190063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).