[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate

C42H77O9P — CID 156968889

IUPAC[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate
SMILESCC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H77O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-32-36-42(45)51-40(38-50-52(46,47)48)37-49-41(44)35-31-27-24-22-19-20-23-26-30-34-39(43)33-29-6-4-2/h6,23,26,29-30,34,39-40,43H,3-5,7-22,24-25,27-28,31-33,35-38H2,1-2H3,(H2,46,47,48)/b26-23+,29-6+,34-30+/t39?,40-/m1/s1
InChIKeyGYFPXLBAAXULNF-RSUNAEDTSA-N
MW757.04 g/mol
LogP11.54
Rot. Bonds38

About [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate

[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate (PubChem CID 156968889) has the molecular formula C42H77O9P and a molecular weight of 757.04 g/mol. Its IUPAC name is [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate.

Molecular Properties

Compound Name[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate
PubChem CID156968889
Molecular FormulaC42H77O9P
Molecular Weight757.04 g/mol
Exact Mass756.53
IUPAC Name[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate
SMILESCC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H77O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-32-36-42(45)51-40(38-50-52(46,47)48)37-49-41(44)35-31-27-24-22-19-20-23-26-30-34-39(43)33-29-6-4-2/h6,23,26,29-30,34,39-40,43H,3-5,7-22,24-25,27-28,31-33,35-38H2,1-2H3,(H2,46,47,48)/b26-23+,29-6+,34-30+/t39?,40-/m1/s1
InChIKeyGYFPXLBAAXULNF-RSUNAEDTSA-N
XLogP11.54
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.04
LogP ≤ 511.54
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'}

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Related Compounds

[(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 156967019
[(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)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 156967887
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate?
The IUPAC name of [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate (CID 156968889) is [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate.
What is the SMILES notation for [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate?
The canonical SMILES for [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate?
The InChIKey is GYFPXLBAAXULNF-RSUNAEDTSA-N. The full InChI is InChI=1S/C42H77O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-32-36-42(45)51-40(38-50-52(46,47)48)37-49-41(44)35-31-27-24-22-19-20-23-26-30-34-39(43)33-29-6-4-2/h6,23,26,29-30,34,39-40,43H,3-5,7-22,24-25,27-28,31-33,35-38H2,1-2H3,(H2,46,47,48)/b26-23+,29-6+,34-30+/t39?,40-/m1/s1.
What are the key properties of [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate?
[(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate has a molecular weight of 757.04 g/mol, XLogP of 11.54, 38 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate is sourced from PubChem (CID 156968889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).