[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate

C44H83O10P — CID 134775455

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C44H83O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,41-42,45-46H,3-13,15,18,20-40H2,1-2H3,(H,49,50)/b16-14+,19-17+/t41-,42+/m0/s1
InChIKeyWDUXATGRAUOJDL-DAAOJMTRSA-N
MW803.11 g/mol
LogP11.78
Rot. Bonds42

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate (PubChem CID 134775455) has the molecular formula C44H83O10P and a molecular weight of 803.11 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate
PubChem CID134775455
Molecular FormulaC44H83O10P
Molecular Weight803.11 g/mol
Exact Mass802.57
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C44H83O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,41-42,45-46H,3-13,15,18,20-40H2,1-2H3,(H,49,50)/b16-14+,19-17+/t41-,42+/m0/s1
InChIKeyWDUXATGRAUOJDL-DAAOJMTRSA-N
XLogP11.78
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.11
LogP ≤ 511.78
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-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
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (Z)-octadec-11-enoate
CID 53480614
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] octadecanoate
CID 162822330

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate (CID 134775455) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate is CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate?
The InChIKey is WDUXATGRAUOJDL-DAAOJMTRSA-N. The full InChI is InChI=1S/C44H83O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,41-42,45-46H,3-13,15,18,20-40H2,1-2H3,(H,49,50)/b16-14+,19-17+/t41-,42+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate has a molecular weight of 803.11 g/mol, XLogP of 11.78, 42 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-11-enoyl]oxypropan-2-yl] (E)-icos-11-enoate is sourced from PubChem (CID 134775455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).