[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate

C45H83O9P — CID 156969717

IUPAC[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C45H83O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-30-34-38-44(47)52-40-43(41-53-55(49,50)51)54-45(48)39-35-31-27-29-33-37-42(46)36-32-28-25-10-8-6-4-2/h6,8,25,28,32,36,42-43,46H,3-5,7,9-24,26-27,29-31,33-35,37-41H2,1-2H3,(H2,49,50,51)/b8-6+,28-25+,36-32+/t42?,43-/m1/s1
InChIKeyMNSMEJLJRRFLES-HIIHVSNISA-N
MW799.12 g/mol
LogP12.71
Rot. Bonds41

About [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate

[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate (PubChem CID 156969717) has the molecular formula C45H83O9P and a molecular weight of 799.12 g/mol. Its IUPAC name is [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate.

Molecular Properties

Compound Name[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate
PubChem CID156969717
Molecular FormulaC45H83O9P
Molecular Weight799.12 g/mol
Exact Mass798.58
IUPAC Name[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C45H83O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-30-34-38-44(47)52-40-43(41-53-55(49,50)51)54-45(48)39-35-31-27-29-33-37-42(46)36-32-28-25-10-8-6-4-2/h6,8,25,28,32,36,42-43,46H,3-5,7,9-24,26-27,29-31,33-35,37-41H2,1-2H3,(H2,49,50,51)/b8-6+,28-25+,36-32+/t42?,43-/m1/s1
InChIKeyMNSMEJLJRRFLES-HIIHVSNISA-N
XLogP12.71
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.12
LogP ≤ 512.71
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)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate with MolForge

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Related Compounds

[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156966394
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 156966372
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
CID 156966382
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
CID 156966695
[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate
CID 156969705
[(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 156967568
[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate
CID 156969701
[(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 156968597
[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 156967728
[(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 156967099
[(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156970959
[(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156970756

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate?
The IUPAC name of [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate (CID 156969717) is [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate.
What is the SMILES notation for [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate?
The canonical SMILES for [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate?
The InChIKey is MNSMEJLJRRFLES-HIIHVSNISA-N. The full InChI is InChI=1S/C45H83O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-30-34-38-44(47)52-40-43(41-53-55(49,50)51)54-45(48)39-35-31-27-29-33-37-42(46)36-32-28-25-10-8-6-4-2/h6,8,25,28,32,36,42-43,46H,3-5,7,9-24,26-27,29-31,33-35,37-41H2,1-2H3,(H2,49,50,51)/b8-6+,28-25+,36-32+/t42?,43-/m1/s1.
What are the key properties of [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate?
[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate has a molecular weight of 799.12 g/mol, XLogP of 12.71, 41 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate is sourced from PubChem (CID 156969717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).