[(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

C39H71O9P — CID 156967019

IUPAC[(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
SMILESCC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C39H71O9P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-38(41)46-34-37(35-47-49(43,44)45)48-39(42)33-29-25-22-19-16-17-20-23-27-31-36(40)30-26-6-4-2/h6,20,23,26-27,31,36-37,40H,3-5,7-19,21-22,24-25,28-30,32-35H2,1-2H3,(H2,43,44,45)/b23-20+,26-6+,31-27+/t36?,37-/m1/s1
InChIKeyOGJBAZNLKHOAHP-FRYRRWHZSA-N
MW714.96 g/mol
LogP10.37
Rot. Bonds35

About [(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

[(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (PubChem CID 156967019) has the molecular formula C39H71O9P and a molecular weight of 714.96 g/mol. Its IUPAC name is [(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.

Molecular Properties

Compound Name[(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
PubChem CID156967019
Molecular FormulaC39H71O9P
Molecular Weight714.96 g/mol
Exact Mass714.48
IUPAC Name[(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
SMILESCC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C39H71O9P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-38(41)46-34-37(35-47-49(43,44)45)48-39(42)33-29-25-22-19-16-17-20-23-27-31-36(40)30-26-6-4-2/h6,20,23,26-27,31,36-37,40H,3-5,7-19,21-22,24-25,28-30,32-35H2,1-2H3,(H2,43,44,45)/b23-20+,26-6+,31-27+/t36?,37-/m1/s1
InChIKeyOGJBAZNLKHOAHP-FRYRRWHZSA-N
XLogP10.37
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.96
LogP ≤ 510.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate with MolForge

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Related Compounds

[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate
CID 156968889
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 156970029
[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
CID 156969824
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 156966812
[(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)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
CID 156967326
[(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-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 156968406
[(2R)-2-octanoyloxy-3-phosphonooxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
CID 156969960
[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate
CID 156971688
[(2R)-1-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 156967886
[(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 156971170

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
The IUPAC name of [(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (CID 156967019) is [(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.
What is the SMILES notation for [(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
The canonical SMILES for [(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
The InChIKey is OGJBAZNLKHOAHP-FRYRRWHZSA-N. The full InChI is InChI=1S/C39H71O9P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-38(41)46-34-37(35-47-49(43,44)45)48-39(42)33-29-25-22-19-16-17-20-23-27-31-36(40)30-26-6-4-2/h6,20,23,26-27,31,36-37,40H,3-5,7-19,21-22,24-25,28-30,32-35H2,1-2H3,(H2,43,44,45)/b23-20+,26-6+,31-27+/t36?,37-/m1/s1.
What are the key properties of [(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?
[(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate has a molecular weight of 714.96 g/mol, XLogP of 10.37, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is sourced from PubChem (CID 156967019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).