[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

C43H65O10P — CID 156967725

IUPAC[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCC/C=C\[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)C/C=C\CC)COP(=O)(O)O
InChIInChI=1S/C43H65O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-29-36-43(47)53-41(38-52-54(48,49)50)37-51-42(46)35-30-24-28-34-40(45)33-27-22-19-17-18-21-26-32-39(44)31-25-6-4-2/h5-7,9-10,12-13,15-16,18-19,21-22,25-28,32-34,39-41,44-45H,3-4,8,11,14,17,20,23-24,29-31,35-38H2,1-2H3,(H2,48,49,50)/b7-5-,10-9-,13-12-,16-15-,21-18-,22-19-,25-6-,32-26+,33-27+,34-28-/t39-,40-,41-/m1/s1
InChIKeyDJJMCGFMPZUGMA-XFKIBTTPSA-N
MW772.96 g/mol
LogP9.34
Rot. Bonds32

About [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (PubChem CID 156967725) has the molecular formula C43H65O10P and a molecular weight of 772.96 g/mol. Its IUPAC name is [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

Molecular Properties

Compound Name[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
PubChem CID156967725
Molecular FormulaC43H65O10P
Molecular Weight772.96 g/mol
Exact Mass772.43
IUPAC Name[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCC/C=C\[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)C/C=C\CC)COP(=O)(O)O
InChIInChI=1S/C43H65O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-29-36-43(47)53-41(38-52-54(48,49)50)37-51-42(46)35-30-24-28-34-40(45)33-27-22-19-17-18-21-26-32-39(44)31-25-6-4-2/h5-7,9-10,12-13,15-16,18-19,21-22,25-28,32-34,39-41,44-45H,3-4,8,11,14,17,20,23-24,29-31,35-38H2,1-2H3,(H2,48,49,50)/b7-5-,10-9-,13-12-,16-15-,21-18-,22-19-,25-6-,32-26+,33-27+,34-28-/t39-,40-,41-/m1/s1
InChIKeyDJJMCGFMPZUGMA-XFKIBTTPSA-N
XLogP9.34
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.96
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate with MolForge

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Related Compounds

[(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 156969486
[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
CID 156966894
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
CID 156966375
[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
CID 156966582
[(2R)-2-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
CID 156968971
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
CID 156966374
[(2R)-1-(14-methylpentadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
CID 156971147
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
CID 156967098
[(2R)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
CID 156967306
[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
CID 156967529
[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
CID 156967719
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 156977474

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?
The IUPAC name of [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (CID 156967725) is [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.
What is the SMILES notation for [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?
The canonical SMILES for [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCC/C=C\[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)C/C=C\CC)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?
The InChIKey is DJJMCGFMPZUGMA-XFKIBTTPSA-N. The full InChI is InChI=1S/C43H65O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-29-36-43(47)53-41(38-52-54(48,49)50)37-51-42(46)35-30-24-28-34-40(45)33-27-22-19-17-18-21-26-32-39(44)31-25-6-4-2/h5-7,9-10,12-13,15-16,18-19,21-22,25-28,32-34,39-41,44-45H,3-4,8,11,14,17,20,23-24,29-31,35-38H2,1-2H3,(H2,48,49,50)/b7-5-,10-9-,13-12-,16-15-,21-18-,22-19-,25-6-,32-26+,33-27+,34-28-/t39-,40-,41-/m1/s1.
What are the key properties of [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?
[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate has a molecular weight of 772.96 g/mol, XLogP of 9.34, 32 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is sourced from PubChem (CID 156967725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).