[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

C46H85O10P — CID 134783697

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C/CCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C46H85O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,33,43-44,47-48H,3-10,12,14-16,18,20-30,32,34-42H2,1-2H3,(H,51,52)/b13-11+,19-17+,33-31+/t43-,44+/m0/s1
InChIKeyZDNCKPUXVXLDAJ-LKJLKGCLSA-N
MW829.15 g/mol
LogP12.34
Rot. Bonds43

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134783697) has the molecular formula C46H85O10P and a molecular weight of 829.15 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
PubChem CID134783697
Molecular FormulaC46H85O10P
Molecular Weight829.15 g/mol
Exact Mass828.59
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C/CCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C46H85O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,33,43-44,47-48H,3-10,12,14-16,18,20-30,32,34-42H2,1-2H3,(H,51,52)/b13-11+,19-17+,33-31+/t43-,44+/m0/s1
InChIKeyZDNCKPUXVXLDAJ-LKJLKGCLSA-N
XLogP12.34
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.15
LogP ≤ 512.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
CID 162822345
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
CID 163059763
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] octadecanoate
CID 134718942
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134751909
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
CID 162822339
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] hexacosanoate
CID 134771322
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-4-enoate
CID 134762733
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134765044
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134748798
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134729437
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134781105
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate
CID 53480637

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (CID 134783697) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C/CCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?
The InChIKey is ZDNCKPUXVXLDAJ-LKJLKGCLSA-N. The full InChI is InChI=1S/C46H85O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,33,43-44,47-48H,3-10,12,14-16,18,20-30,32,34-42H2,1-2H3,(H,51,52)/b13-11+,19-17+,33-31+/t43-,44+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate has a molecular weight of 829.15 g/mol, XLogP of 12.34, 43 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 134783697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).