[(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate

C83H152O17P2 — CID 118702762

About [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate

[(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate (PubChem CID 118702762) has the molecular formula C83H152O17P2 and a molecular weight of 1484.06 g/mol. Its IUPAC name is [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate
• PubChem CID: 118702762
• Molecular Formula: C83H152O17P2
• Molecular Weight: 1484.06 g/mol
• Exact Mass: 1483.05
• IUPAC Name: [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C83H152O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-44-47-51-55-59-63-67-80(85)93-73-78(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)70-66-62-58-54-50-46-40-35-31-27-23-19-15-11-7-3)74-94-81(86)68-64-60-56-52-48-45-42-39-37-34-30-26-22-18-14-10-6-2/h21,25,33,35-36,40-41,44,51,55,77-79,84H,5-20,22-24,26-32,34,37-39,42-43,45-50,52-54,56-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,36-33-,40-35-,44-41-,55-51-/t77-,78+,79+/m0/s1
• InChIKey: JVWNFJQPKGJOFL-LZSQNHEZSA-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 [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate?

The IUPAC name of [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate (CID 118702762) is [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate.

What is the SMILES notation for [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate?

The canonical SMILES for [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate?

The InChIKey is JVWNFJQPKGJOFL-LZSQNHEZSA-N. The full InChI is InChI=1S/C83H152O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-44-47-51-55-59-63-67-80(85)93-73-78(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)70-66-62-58-54-50-46-40-35-31-27-23-19-15-11-7-3)74-94-81(86)68-64-60-56-52-48-45-42-39-37-34-30-26-22-18-14-10-6-2/h21,25,33,35-36,40-41,44,51,55,77-79,84H,5-20,22-24,26-32,34,37-39,42-43,45-50,52-54,56-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,36-33-,40-35-,44-41-,55-51-/t77-,78+,79+/m0/s1.

What are the key properties of [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate?

[(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate 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 [(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate is sourced from PubChem (CID 118702762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).