[(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

C79H142O17P2 — CID 156908246

IUPAC[(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
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COCCCCCCCCC/C=C\CCCCCCC=O)OCCCCCCC/C=C\CCCCCCC=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C79H142O17P2/c1-3-5-7-9-11-13-15-17-21-27-33-39-45-51-57-63-78(83)91-72-77(96-79(84)64-58-52-46-40-34-28-22-18-16-14-12-10-8-6-4-2)74-95-98(87,88)93-70-75(82)69-92-97(85,86)94-73-76(90-68-62-56-50-44-38-32-26-24-30-36-42-48-54-60-66-81)71-89-67-61-55-49-43-37-31-25-20-19-23-29-35-41-47-53-59-65-80/h11-14,17-19,21-24,26,65-66,75-77,82H,3-10,15-16,20,25,27-64,67-74H2,1-2H3,(H,85,86)(H,87,88)/b13-11-,14-12-,21-17-,22-18-,23-19-,26-24-/t75-,76-,77-/m1/s1
InChIKeyCDKODURUJCRUFQ-UEAVPWKQSA-N
MW1425.94 g/mol
LogP21.75
Rot. Bonds78

About [(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

[(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 (PubChem CID 156908246) has the molecular formula C79H142O17P2 and a molecular weight of 1425.94 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156908246
Molecular FormulaC79H142O17P2
Molecular Weight1425.94 g/mol
Exact Mass1424.97
IUPAC Name[(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
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COCCCCCCCCC/C=C\CCCCCCC=O)OCCCCCCC/C=C\CCCCCCC=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C79H142O17P2/c1-3-5-7-9-11-13-15-17-21-27-33-39-45-51-57-63-78(83)91-72-77(96-79(84)64-58-52-46-40-34-28-22-18-16-14-12-10-8-6-4-2)74-95-98(87,88)93-70-75(82)69-92-97(85,86)94-73-76(90-68-62-56-50-44-38-32-26-24-30-36-42-48-54-60-66-81)71-89-67-61-55-49-43-37-31-25-20-19-23-29-35-41-47-53-59-65-80/h11-14,17-19,21-24,26,65-66,75-77,82H,3-10,15-16,20,25,27-64,67-74H2,1-2H3,(H,85,86)(H,87,88)/b13-11-,14-12-,21-17-,22-18-,23-19-,26-24-/t75-,76-,77-/m1/s1
InChIKeyCDKODURUJCRUFQ-UEAVPWKQSA-N
XLogP21.75
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds78
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001425.94
LogP ≤ 521.75
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-[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 with MolForge

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Related Compounds

[(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-[[(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)-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)-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)-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-[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)-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)-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
[(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
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] icosanoate
CID 118702508
[(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate
CID 118702469
[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138170394

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COCCCCCCCCC/C=C\CCCCCCC=O)OCCCCCCC/C=C\CCCCCCC=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [(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?
The InChIKey is CDKODURUJCRUFQ-UEAVPWKQSA-N. The full InChI is InChI=1S/C79H142O17P2/c1-3-5-7-9-11-13-15-17-21-27-33-39-45-51-57-63-78(83)91-72-77(96-79(84)64-58-52-46-40-34-28-22-18-16-14-12-10-8-6-4-2)74-95-98(87,88)93-70-75(82)69-92-97(85,86)94-73-76(90-68-62-56-50-44-38-32-26-24-30-36-42-48-54-60-66-81)71-89-67-61-55-49-43-37-31-25-20-19-23-29-35-41-47-53-59-65-80/h11-14,17-19,21-24,26,65-66,75-77,82H,3-10,15-16,20,25,27-64,67-74H2,1-2H3,(H,85,86)(H,87,88)/b13-11-,14-12-,21-17-,22-18-,23-19-,26-24-/t75-,76-,77-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1425.94 g/mol, XLogP of 21.75, 78 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156908246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).