[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C83H152O17P2 — CID 138300793

About [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 138300793) has the molecular formula C83H152O17P2 and a molecular weight of 1484.06 g/mol. Its IUPAC name is [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 138300793
• Molecular Formula: C83H152O17P2
• Molecular Weight: 1484.06 g/mol
• Exact Mass: 1483.05
• IUPAC Name: [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C83H152O17P2/c1-5-9-13-17-21-25-29-33-36-37-38-39-42-45-48-52-56-60-64-68-81(86)94-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(100-83(88)70-66-62-58-54-50-46-41-35-31-27-23-19-15-11-7-3)74-93-80(85)67-63-59-55-51-47-44-40-34-30-26-22-18-14-10-6-2/h21,25,28,32-34,36,38-40,77-79,84H,5-20,22-24,26-27,29-31,35,37,41-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,32-28-,36-33-,39-38-,40-34-
• InChIKey: XVMSPKCEZFUQFC-ZRWDEOLZSA-N
• XLogP: 24.23
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 79
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1484.06
LogP ≤ 5	24.23
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 [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 138300793) is [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is XVMSPKCEZFUQFC-ZRWDEOLZSA-N. The full InChI is InChI=1S/C83H152O17P2/c1-5-9-13-17-21-25-29-33-36-37-38-39-42-45-48-52-56-60-64-68-81(86)94-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(100-83(88)70-66-62-58-54-50-46-41-35-31-27-23-19-15-11-7-3)74-93-80(85)67-63-59-55-51-47-44-40-34-30-26-22-18-14-10-6-2/h21,25,28,32-34,36,38-40,77-79,84H,5-20,22-24,26-27,29-31,35,37,41-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,32-28-,36-33-,39-38-,40-34-.

What are the key properties of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 1484.06 g/mol, XLogP of 24.23, 79 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 138300793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).