1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

C23H36O5 — CID 156963902

IUPAC1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
SMILESCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIInChI=1S/C23H36O5/c1-2-21(26)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(27)28-22(19-24)20-25/h4-7,10-13,15,17,21-22,24-26H,2-3,8-9,14,16,18-20H2,1H3/b6-4-,7-5-,12-10-,13-11-,17-15+/t21-/m1/s1
InChIKeyQIAFDKLSNJZANI-HCTUFHRVSA-N
MW392.54 g/mol
LogP3.78
Rot. Bonds16

About 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (PubChem CID 156963902) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
PubChem CID156963902
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
SMILESCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIInChI=1S/C23H36O5/c1-2-21(26)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(27)28-22(19-24)20-25/h4-7,10-13,15,17,21-22,24-26H,2-3,8-9,14,16,18-20H2,1H3/b6-4-,7-5-,12-10-,13-11-,17-15+/t21-/m1/s1
InChIKeyQIAFDKLSNJZANI-HCTUFHRVSA-N
XLogP3.78
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
CID 157003626
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
CID 157002840
[(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
CID 157004459
[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
CID 157005499
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 11646044
[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157005826
[(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
CID 157004559
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157004327
[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157007695
1,3-dihydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 11674746
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
CID 156973111
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
CID 156963880

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (CID 156963902) is 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?
The InChIKey is QIAFDKLSNJZANI-HCTUFHRVSA-N. The full InChI is InChI=1S/C23H36O5/c1-2-21(26)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(27)28-22(19-24)20-25/h4-7,10-13,15,17,21-22,24-26H,2-3,8-9,14,16,18-20H2,1H3/b6-4-,7-5-,12-10-,13-11-,17-15+/t21-/m1/s1.
What are the key properties of 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate has a molecular weight of 392.54 g/mol, XLogP of 3.78, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is sourced from PubChem (CID 156963902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).