[(2R)-1-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C81H142O17P2 — CID 131818908

About [(2R)-1-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(2R)-1-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 131818908) has the molecular formula C81H142O17P2 and a molecular weight of 1449.96 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 131818908
• Molecular Formula: C81H142O17P2
• Molecular Weight: 1449.96 g/mol
• Exact Mass: 1448.97
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C81H142O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-44-48-52-56-60-64-68-81(86)98-77(72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(71-91-78(83)65-61-57-53-49-45-41-32-28-24-20-16-12-8-4)97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h21,23,25,27-28,32-36,38-40,44,52,56,75-77,82H,5-20,22,24,26,29-31,37,41-43,45-51,53-55,57-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,27-23-,32-28-,36-33-,38-34-,39-35-,44-40-,56-52-/t75-,76+,77+/m0/s1
• InChIKey: MIYLRHTYYVCQNH-YJVIUZNYSA-N
• XLogP: 22.78
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 74
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.96
LogP ≤ 5	22.78
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-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 131818908) is [(2R)-1-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is MIYLRHTYYVCQNH-YJVIUZNYSA-N. The full InChI is InChI=1S/C81H142O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-44-48-52-56-60-64-68-81(86)98-77(72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(71-91-78(83)65-61-57-53-49-45-41-32-28-24-20-16-12-8-4)97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h21,23,25,27-28,32-36,38-40,44,52,56,75-77,82H,5-20,22,24,26,29-31,37,41-43,45-51,53-55,57-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,27-23-,32-28-,36-33-,38-34-,39-35-,44-40-,56-52-/t75-,76+,77+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[(2R)-1-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 1449.96 g/mol, XLogP of 22.78, 74 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 131818908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).