[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate

C50H95O10P — CID 134761123

IUPAC[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](O)CO
InChIInChI=1S/C50H95O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h14,16,33,35,47-48,51-52H,3-13,15,17-32,34,36-46H2,1-2H3,(H,55,56)/b16-14+,35-33+/t47-,48+/m1/s1
InChIKeyQJWLQJSFPJNAFR-HTNOQNBHSA-N
MW887.27 g/mol
LogP14.12
Rot. Bonds48

About [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate (PubChem CID 134761123) has the molecular formula C50H95O10P and a molecular weight of 887.27 g/mol. Its IUPAC name is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate.

Molecular Properties

Compound Name[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate
PubChem CID134761123
Molecular FormulaC50H95O10P
Molecular Weight887.27 g/mol
Exact Mass886.67
IUPAC Name[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](O)CO
InChIInChI=1S/C50H95O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h14,16,33,35,47-48,51-52H,3-13,15,17-32,34,36-46H2,1-2H3,(H,55,56)/b16-14+,35-33+/t47-,48+/m1/s1
InChIKeyQJWLQJSFPJNAFR-HTNOQNBHSA-N
XLogP14.12
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds48
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.27
LogP ≤ 514.12
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-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropan-2-yl] hexacosanoate
CID 134766540
[(2S)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate
CID 134770248
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] (E)-octadec-11-enoate
CID 134755272
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138237471
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-docos-11-enoate
CID 52926488
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-6-enoyl]oxypropan-2-yl] (E)-icos-11-enoate
CID 134736146
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] henicosanoate
CID 134765592
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate?
The IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate (CID 134761123) is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate.
What is the SMILES notation for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate?
The canonical SMILES for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate is CCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](O)CO.
What is the InChIKey of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate?
The InChIKey is QJWLQJSFPJNAFR-HTNOQNBHSA-N. The full InChI is InChI=1S/C50H95O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h14,16,33,35,47-48,51-52H,3-13,15,17-32,34,36-46H2,1-2H3,(H,55,56)/b16-14+,35-33+/t47-,48+/m1/s1.
What are the key properties of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate?
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate has a molecular weight of 887.27 g/mol, XLogP of 14.12, 48 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-hexacos-5-enoate is sourced from PubChem (CID 134761123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).