[(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C81H146O17P2 — CID 156908191

IUPAC[(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/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)CCCCCCCCCCCCCCC)OCCCCCCCCC/C=C\CCCCCCC=O)OCCCCCCCCC/C=C\CCCCCCC=O
InChIInChI=1S/C81H146O17P2/c1-3-5-7-9-11-13-15-17-18-19-24-30-36-42-48-54-60-66-81(86)94-74-79(92-70-64-58-52-46-40-34-28-23-21-26-32-38-44-50-56-62-68-83)76-98-100(89,90)96-72-77(84)71-95-99(87,88)97-75-78(73-93-80(85)65-59-53-47-41-35-29-16-14-12-10-8-6-4-2)91-69-63-57-51-45-39-33-27-22-20-25-31-37-43-49-55-61-67-82/h11,13,17-18,20-21,24-26,30,42,48,67-68,77-79,84H,3-10,12,14-16,19,22-23,27-29,31-41,43-47,49-66,69-76H2,1-2H3,(H,87,88)(H,89,90)/b13-11-,18-17-,25-20-,26-21-,30-24-,48-42-/t77-,78+,79+/m0/s1
InChIKeyZHBKSBTUELYAQE-OHJSEOCMSA-N
MW1453.99 g/mol
LogP22.53
Rot. Bonds80

About [(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 156908191) has the molecular formula C81H146O17P2 and a molecular weight of 1453.99 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID156908191
Molecular FormulaC81H146O17P2
Molecular Weight1453.99 g/mol
Exact Mass1453.00
IUPAC Name[(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/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)CCCCCCCCCCCCCCC)OCCCCCCCCC/C=C\CCCCCCC=O)OCCCCCCCCC/C=C\CCCCCCC=O
InChIInChI=1S/C81H146O17P2/c1-3-5-7-9-11-13-15-17-18-19-24-30-36-42-48-54-60-66-81(86)94-74-79(92-70-64-58-52-46-40-34-28-23-21-26-32-38-44-50-56-62-68-83)76-98-100(89,90)96-72-77(84)71-95-99(87,88)97-75-78(73-93-80(85)65-59-53-47-41-35-29-16-14-12-10-8-6-4-2)91-69-63-57-51-45-39-33-27-22-20-25-31-37-43-49-55-61-67-82/h11,13,17-18,20-21,24-26,30,42,48,67-68,77-79,84H,3-10,12,14-16,19,22-23,27-29,31-41,43-47,49-66,69-76H2,1-2H3,(H,87,88)(H,89,90)/b13-11-,18-17-,25-20-,26-21-,30-24-,48-42-/t77-,78+,79+/m0/s1
InChIKeyZHBKSBTUELYAQE-OHJSEOCMSA-N
XLogP22.53
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds80
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.99
LogP ≤ 522.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate with MolForge

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Related Compounds

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 156908280
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-16-oxohexadec-8-enoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 156908164
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 156908202
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-16-oxohexadec-8-enoxy]-3-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 156908246
[(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 156908138
[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 156908073
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 156908178
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 156908150
[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-18-oxooctadec-10-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 156908124
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] octadecanoate
CID 175190223
[(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 131818840
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 118702260

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of [(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 156908191) is [(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for [(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (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)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OCCCCCCCCC/C=C\CCCCCCC=O)OCCCCCCCCC/C=C\CCCCCCC=O.
What is the InChIKey of [(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is ZHBKSBTUELYAQE-OHJSEOCMSA-N. The full InChI is InChI=1S/C81H146O17P2/c1-3-5-7-9-11-13-15-17-18-19-24-30-36-42-48-54-60-66-81(86)94-74-79(92-70-64-58-52-46-40-34-28-23-21-26-32-38-44-50-56-62-68-83)76-98-100(89,90)96-72-77(84)71-95-99(87,88)97-75-78(73-93-80(85)65-59-53-47-41-35-29-16-14-12-10-8-6-4-2)91-69-63-57-51-45-39-33-27-22-20-25-31-37-43-49-55-61-67-82/h11,13,17-18,20-21,24-26,30,42,48,67-68,77-79,84H,3-10,12,14-16,19,22-23,27-29,31-41,43-47,49-66,69-76H2,1-2H3,(H,87,88)(H,89,90)/b13-11-,18-17-,25-20-,26-21-,30-24-,48-42-/t77-,78+,79+/m0/s1.
What are the key properties of [(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
[(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 1453.99 g/mol, XLogP of 22.53, 80 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-18-oxooctadec-10-enoxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156908191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).