[(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

C89H154O17P2 — CID 131767614

About [(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

[(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 131767614) has the molecular formula C89H154O17P2 and a molecular weight of 1558.14 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 131767614
• Molecular Formula: C89H154O17P2
• Molecular Weight: 1558.14 g/mol
• Exact Mass: 1557.07
• IUPAC Name: [(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C89H154O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-50-54-58-62-66-70-74-87(92)100-80-84(105-88(93)75-71-67-63-59-55-51-46-36-32-28-24-20-16-12-8-4)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(79-99-86(91)73-69-65-61-57-53-49-45-35-31-27-23-19-15-11-7-3)106-89(94)76-72-68-64-60-56-52-48-44-42-40-38-34-30-26-22-18-14-10-6-2/h9,13,21-22,25-26,33-34,37-38,41-44,50,52,54,56,64,68,83-85,90H,5-8,10-12,14-20,23-24,27-32,35-36,39-40,45-49,51,53,55,57-63,65-67,69-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,25-21-,26-22-,37-33-,38-34-,43-41-,44-42-,54-50-,56-52-,68-64-/t83-,84-,85-/m1/s1
• InChIKey: QQNSPCCHALYPIG-LQCUVMQKSA-N
• XLogP: 25.45
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 80
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1558.14
LogP ≤ 5	25.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 [(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (CID 131767614) is [(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is QQNSPCCHALYPIG-LQCUVMQKSA-N. The full InChI is InChI=1S/C89H154O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-50-54-58-62-66-70-74-87(92)100-80-84(105-88(93)75-71-67-63-59-55-51-46-36-32-28-24-20-16-12-8-4)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(79-99-86(91)73-69-65-61-57-53-49-45-35-31-27-23-19-15-11-7-3)106-89(94)76-72-68-64-60-56-52-48-44-42-40-38-34-30-26-22-18-14-10-6-2/h9,13,21-22,25-26,33-34,37-38,41-44,50,52,54,56,64,68,83-85,90H,5-8,10-12,14-20,23-24,27-32,35-36,39-40,45-49,51,53,55,57-63,65-67,69-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,25-21-,26-22-,37-33-,38-34-,43-41-,44-42-,54-50-,56-52-,68-64-/t83-,84-,85-/m1/s1.

What are the key properties of [(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

[(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 1558.14 g/mol, XLogP of 25.45, 80 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2R)-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 131767614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).