[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate

C42H77O9P — CID 156971688

IUPAC[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate
SMILESCC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C42H77O9P/c1-4-5-26-32-39(43)33-28-23-19-15-13-17-21-25-30-35-42(45)51-40(37-50-52(46,47)48)36-49-41(44)34-29-24-20-16-12-10-8-6-7-9-11-14-18-22-27-31-38(2)3/h5,19,23,26,28,33,38-40,43H,4,6-18,20-22,24-25,27,29-32,34-37H2,1-3H3,(H2,46,47,48)/b23-19+,26-5+,33-28+/t39?,40-/m1/s1
InChIKeyGLALIOXWNLAGLK-JHGIQECQSA-N
MW757.04 g/mol
LogP11.40
Rot. Bonds37

About [(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate

[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate (PubChem CID 156971688) has the molecular formula C42H77O9P and a molecular weight of 757.04 g/mol. Its IUPAC name is [(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate.

Molecular Properties

Compound Name[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate
PubChem CID156971688
Molecular FormulaC42H77O9P
Molecular Weight757.04 g/mol
Exact Mass756.53
IUPAC Name[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate
SMILESCC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C42H77O9P/c1-4-5-26-32-39(43)33-28-23-19-15-13-17-21-25-30-35-42(45)51-40(37-50-52(46,47)48)36-49-41(44)34-29-24-20-16-12-10-8-6-7-9-11-14-18-22-27-31-38(2)3/h5,19,23,26,28,33,38-40,43H,4,6-18,20-22,24-25,27,29-32,34-37H2,1-3H3,(H2,46,47,48)/b23-19+,26-5+,33-28+/t39?,40-/m1/s1
InChIKeyGLALIOXWNLAGLK-JHGIQECQSA-N
XLogP11.40
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.04
LogP ≤ 511.40
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-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-(14-methylpentadecanoyloxy)-3-phosphonooxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 156971170
[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
CID 156971455
[(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate
CID 156971767
[(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 156967019
[(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-(19-methylicosanoyloxy)-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
CID 156971683
[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate
CID 156971883
[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
CID 156971057
[(2R)-1-(14-methylpentadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
CID 156971147

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate?
The IUPAC name of [(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate (CID 156971688) is [(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate.
What is the SMILES notation for [(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate?
The canonical SMILES for [(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate?
The InChIKey is GLALIOXWNLAGLK-JHGIQECQSA-N. The full InChI is InChI=1S/C42H77O9P/c1-4-5-26-32-39(43)33-28-23-19-15-13-17-21-25-30-35-42(45)51-40(37-50-52(46,47)48)36-49-41(44)34-29-24-20-16-12-10-8-6-7-9-11-14-18-22-27-31-38(2)3/h5,19,23,26,28,33,38-40,43H,4,6-18,20-22,24-25,27,29-32,34-37H2,1-3H3,(H2,46,47,48)/b23-19+,26-5+,33-28+/t39?,40-/m1/s1.
What are the key properties of [(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate?
[(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate has a molecular weight of 757.04 g/mol, XLogP of 11.40, 37 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate is sourced from PubChem (CID 156971688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).