[(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

C38H67O11P — CID 156970292

IUPAC[(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
SMILESCCCCC[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@H](O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C38H67O11P/c1-4-6-17-24-33(39)25-19-14-11-12-15-20-26-35(40)36(41)27-22-29-37(42)47-30-34(31-48-50(44,45)46)49-38(43)28-21-16-10-8-7-9-13-18-23-32(3)5-2/h11-12,14-15,19-20,25-26,32-36,39-41H,4-10,13,16-18,21-24,27-31H2,1-3H3,(H2,44,45,46)/b14-11-,15-12+,25-19+,26-20+/t32?,33-,34-,35-,36-/m1/s1
InChIKeySGZAWWYCJXYZHI-QNOFUJIUSA-N
MW730.92 g/mol
LogP7.56
Rot. Bonds32

About [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

[(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate (PubChem CID 156970292) has the molecular formula C38H67O11P and a molecular weight of 730.92 g/mol. Its IUPAC name is [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate.

Molecular Properties

Compound Name[(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
PubChem CID156970292
Molecular FormulaC38H67O11P
Molecular Weight730.92 g/mol
Exact Mass730.44
IUPAC Name[(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
SMILESCCCCC[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@H](O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C38H67O11P/c1-4-6-17-24-33(39)25-19-14-11-12-15-20-26-35(40)36(41)27-22-29-37(42)47-30-34(31-48-50(44,45)46)49-38(43)28-21-16-10-8-7-9-13-18-23-32(3)5-2/h11-12,14-15,19-20,25-26,32-36,39-41H,4-10,13,16-18,21-24,27-31H2,1-3H3,(H2,44,45,46)/b14-11-,15-12+,25-19+,26-20+/t32?,33-,34-,35-,36-/m1/s1
InChIKeySGZAWWYCJXYZHI-QNOFUJIUSA-N
XLogP7.56
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.92
LogP ≤ 57.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 156977761
[(2R)-1-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 156971223
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate
CID 156979110
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 156978801
[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 156967489
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
CID 156970183
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate
CID 131822338
[(2R)-2-nonadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822379
[(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate
CID 131822279
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822375
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropan-2-yl] 18-methylicosanoate
CID 156978000
[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate
CID 156969701

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?
The IUPAC name of [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate (CID 156970292) is [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate.
What is the SMILES notation for [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?
The canonical SMILES for [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate is CCCCC[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@H](O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?
The InChIKey is SGZAWWYCJXYZHI-QNOFUJIUSA-N. The full InChI is InChI=1S/C38H67O11P/c1-4-6-17-24-33(39)25-19-14-11-12-15-20-26-35(40)36(41)27-22-29-37(42)47-30-34(31-48-50(44,45)46)49-38(43)28-21-16-10-8-7-9-13-18-23-32(3)5-2/h11-12,14-15,19-20,25-26,32-36,39-41H,4-10,13,16-18,21-24,27-31H2,1-3H3,(H2,44,45,46)/b14-11-,15-12+,25-19+,26-20+/t32?,33-,34-,35-,36-/m1/s1.
What are the key properties of [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?
[(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate has a molecular weight of 730.92 g/mol, XLogP of 7.56, 32 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate is sourced from PubChem (CID 156970292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).