[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C83H136O17P2 — CID 138175544

About [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 138175544) has the molecular formula C83H136O17P2 and a molecular weight of 1467.93 g/mol. Its IUPAC name is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 138175544
• Molecular Formula: C83H136O17P2
• Molecular Weight: 1467.93 g/mol
• Exact Mass: 1466.93
• IUPAC Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C83H136O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-37,39-42,44,47,51,59,63,77-79,84H,5-8,12,16-20,24,28-32,38,43,45-46,48-50,52-58,60-62,64-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,37-33-,39-34-,40-35-,41-36-,44-42-,51-47-,63-59-
• InChIKey: IDJITNPZBVLBTJ-DCKDTFBRSA-N
• XLogP: 22.44
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 71
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.93
LogP ≤ 5	22.44
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 [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 138175544) is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is IDJITNPZBVLBTJ-DCKDTFBRSA-N. The full InChI is InChI=1S/C83H136O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-37,39-42,44,47,51,59,63,77-79,84H,5-8,12,16-20,24,28-32,38,43,45-46,48-50,52-58,60-62,64-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,37-33-,39-34-,40-35-,41-36-,44-42-,51-47-,63-59-.

What are the key properties of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 1467.93 g/mol, XLogP of 22.44, 71 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 138175544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).