[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

C37H64O8 — CID 157003217

IUPAC[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC[C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)CCCCC
InChIInChI=1S/C37H64O8/c1-3-5-7-8-9-10-11-12-13-18-22-28-37(43)45-33(30-38)31-44-36(42)29-23-27-35(41)34(40)26-21-17-15-14-16-20-25-32(39)24-19-6-4-2/h14-17,20-21,25-26,32-35,38-41H,3-13,18-19,22-24,27-31H2,1-2H3/b16-14-,17-15+,25-20+,26-21+/t32-,33+,34-,35-/m1/s1
InChIKeyVSKJSUFFVBZFOR-SMVPLOCISA-N
MW636.91 g/mol
LogP7.19
Rot. Bonds30

About [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate (PubChem CID 157003217) has the molecular formula C37H64O8 and a molecular weight of 636.91 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
PubChem CID157003217
Molecular FormulaC37H64O8
Molecular Weight636.91 g/mol
Exact Mass636.46
IUPAC Name[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC[C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)CCCCC
InChIInChI=1S/C37H64O8/c1-3-5-7-8-9-10-11-12-13-18-22-28-37(43)45-33(30-38)31-44-36(42)29-23-27-35(41)34(40)26-21-17-15-14-16-20-25-32(39)24-19-6-4-2/h14-17,20-21,25-26,32-35,38-41H,3-13,18-19,22-24,27-31H2,1-2H3/b16-14-,17-15+,25-20+,26-21+/t32-,33+,34-,35-/m1/s1
InChIKeyVSKJSUFFVBZFOR-SMVPLOCISA-N
XLogP7.19
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.91
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate with MolForge

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Related Compounds

[(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate
CID 157008573
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate
CID 157004478
[(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157002657
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157006769
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157007185
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157007184
[(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)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 156975168
[(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 156970292
[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157004262
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157005302
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 157005346

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?
The IUPAC name of [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate (CID 157003217) is [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?
The canonical SMILES for [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate is CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC[C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)CCCCC.
What is the InChIKey of [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?
The InChIKey is VSKJSUFFVBZFOR-SMVPLOCISA-N. The full InChI is InChI=1S/C37H64O8/c1-3-5-7-8-9-10-11-12-13-18-22-28-37(43)45-33(30-38)31-44-36(42)29-23-27-35(41)34(40)26-21-17-15-14-16-20-25-32(39)24-19-6-4-2/h14-17,20-21,25-26,32-35,38-41H,3-13,18-19,22-24,27-31H2,1-2H3/b16-14-,17-15+,25-20+,26-21+/t32-,33+,34-,35-/m1/s1.
What are the key properties of [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?
[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate has a molecular weight of 636.91 g/mol, XLogP of 7.19, 30 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate is sourced from PubChem (CID 157003217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).