[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

C46H79O11P — CID 156972970

IUPAC[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C=C\C(O)C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C46H79O11P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-28-33-37-46(51)57-44(41-56-58(52,53)55-39-43(49)38-47)40-54-45(50)36-32-29-25-27-31-35-42(48)34-30-26-23-21-12-10-8-6-4-2/h11-13,15-16,21,25-27,30-31,35,42-44,47-49H,3-10,14,17-20,22-24,28-29,32-34,36-41H2,1-2H3,(H,52,53)/b13-11-,16-15-,21-12-,27-25+,30-26-,35-31-/t42?,43-,44+/m0/s1
InChIKeyOAKKMTXQXZFNLQ-UOHRUTFMSA-N
MW839.10 g/mol
LogP10.64
Rot. Bonds40

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (PubChem CID 156972970) has the molecular formula C46H79O11P and a molecular weight of 839.10 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
PubChem CID156972970
Molecular FormulaC46H79O11P
Molecular Weight839.10 g/mol
Exact Mass838.54
IUPAC Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C=C\C(O)C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C46H79O11P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-28-33-37-46(51)57-44(41-56-58(52,53)55-39-43(49)38-47)40-54-45(50)36-32-29-25-27-31-35-42(48)34-30-26-23-21-12-10-8-6-4-2/h11-13,15-16,21,25-27,30-31,35,42-44,47-49H,3-10,14,17-20,22-24,28-29,32-34,36-41H2,1-2H3,(H,52,53)/b13-11-,16-15-,21-12-,27-25+,30-26-,35-31-/t42?,43-,44+/m0/s1
InChIKeyOAKKMTXQXZFNLQ-UOHRUTFMSA-N
XLogP10.64
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.10
LogP ≤ 510.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 156973177
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
CID 156972968
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
CID 156972862
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 156972725
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 156975255
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
CID 156972907
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 156973905
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
CID 156974730
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
CID 156975043
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
CID 156975042
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
CID 156972505
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 134755320

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?
The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (CID 156972970) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.
What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?
The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C=C\C(O)C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](O)CO.
What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?
The InChIKey is OAKKMTXQXZFNLQ-UOHRUTFMSA-N. The full InChI is InChI=1S/C46H79O11P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-28-33-37-46(51)57-44(41-56-58(52,53)55-39-43(49)38-47)40-54-45(50)36-32-29-25-27-31-35-42(48)34-30-26-23-21-12-10-8-6-4-2/h11-13,15-16,21,25-27,30-31,35,42-44,47-49H,3-10,14,17-20,22-24,28-29,32-34,36-41H2,1-2H3,(H,52,53)/b13-11-,16-15-,21-12-,27-25+,30-26-,35-31-/t42?,43-,44+/m0/s1.
What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate has a molecular weight of 839.10 g/mol, XLogP of 10.64, 40 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate is sourced from PubChem (CID 156972970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).