[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate

C58H111O10P — CID 134766540

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H111O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-57(61)65-53-56(54-67-69(63,64)66-52-55(60)51-59)68-58(62)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,41,43,55-56,59-60H,3-32,34,36-40,42,44-54H2,1-2H3,(H,63,64)/b35-33+,43-41+/t55-,56+/m0/s1
InChIKeySGRKNSVSUWBXAF-MMRNTLDYSA-N
MW999.49 g/mol
LogP17.24
Rot. Bonds56

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate (PubChem CID 134766540) has the molecular formula C58H111O10P and a molecular weight of 999.49 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate
PubChem CID134766540
Molecular FormulaC58H111O10P
Molecular Weight999.49 g/mol
Exact Mass998.79
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H111O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-57(61)65-53-56(54-67-69(63,64)66-52-55(60)51-59)68-58(62)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,41,43,55-56,59-60H,3-32,34,36-40,42,44-54H2,1-2H3,(H,63,64)/b35-33+,43-41+/t55-,56+/m0/s1
InChIKeySGRKNSVSUWBXAF-MMRNTLDYSA-N
XLogP17.24
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds56
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.49
LogP ≤ 517.24
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

[(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate
CID 134770248
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate
CID 134761123
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (E)-icos-13-enoate
CID 134735497
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (E)-octadec-7-enoate
CID 134754350
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (Z)-icos-11-enoate
CID 52926504
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-docos-13-enoate
CID 134726245
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (E)-hexadec-9-enoate
CID 102515281
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-undecanoyloxypropyl] (E)-pentadec-9-enoate
CID 134734409
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] pentadecanoate
CID 134768738
[(2R)-1-decanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate
CID 134754165
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate
CID 134719978
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] heptadecanoate
CID 138271698

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate (CID 134766540) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate?
The InChIKey is SGRKNSVSUWBXAF-MMRNTLDYSA-N. The full InChI is InChI=1S/C58H111O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-57(61)65-53-56(54-67-69(63,64)66-52-55(60)51-59)68-58(62)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,41,43,55-56,59-60H,3-32,34,36-40,42,44-54H2,1-2H3,(H,63,64)/b35-33+,43-41+/t55-,56+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate has a molecular weight of 999.49 g/mol, XLogP of 17.24, 56 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-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 134766540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).