(4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid

C22H32O4 — CID 91458160

IUPAC(4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid
SMILESCCC=CC[C@H](O)C=CC=CCC=CCC=CC=C[C@H](O)CCC(=O)O
InChIInChI=1S/C22H32O4/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(24)18-19-22(25)26/h3-5,8-14,16-17,20-21,23-24H,2,6-7,15,18-19H2,1H3,(H,25,26)/t20-,21-/m0/s1
InChIKeyJKPUWSZSJINVLB-SFTDATJTSA-N
MW360.49 g/mol
LogP4.49
Rot. Bonds14

About (4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid

(4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid (PubChem CID 91458160) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid.

Molecular Properties

Compound Name(4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid
PubChem CID91458160
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid
SMILESCCC=CC[C@H](O)C=CC=CCC=CCC=CC=C[C@H](O)CCC(=O)O
InChIInChI=1S/C22H32O4/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(24)18-19-22(25)26/h3-5,8-14,16-17,20-21,23-24H,2,6-7,15,18-19H2,1H3,(H,25,26)/t20-,21-/m0/s1
InChIKeyJKPUWSZSJINVLB-SFTDATJTSA-N
XLogP4.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid
CID 71665428
(4E,7E,10E,13E,15E,19E)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid
CID 20839260
(4Z,7Z,10Z,12E,14R,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
CID 52921999
(8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-8,10,13,15,19-pentaenoic acid
CID 11588593
(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
CID 89037704
(4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid
CID 90827188
11-hydroxyicosa-5,8,12,14,17-pentaenoic acid
CID 53394253
(5E,8E,11E,13E,15S,17E)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid
CID 71771411
(10R,17R)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
CID 123907385
(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoic acid
CID 171376368
(7R,14S)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123964857
(4Z,7S,10Z,12E,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 173048794

Frequently Asked Questions

What is the IUPAC name of (4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
The IUPAC name of (4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid (CID 91458160) is (4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid.
What is the SMILES notation for (4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
The canonical SMILES for (4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid is CCC=CC[C@H](O)C=CC=CCC=CCC=CC=C[C@H](O)CCC(=O)O.
What is the InChIKey of (4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
The InChIKey is JKPUWSZSJINVLB-SFTDATJTSA-N. The full InChI is InChI=1S/C22H32O4/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(24)18-19-22(25)26/h3-5,8-14,16-17,20-21,23-24H,2,6-7,15,18-19H2,1H3,(H,25,26)/t20-,21-/m0/s1.
What are the key properties of (4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
(4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid has a molecular weight of 360.49 g/mol, XLogP of 4.49, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid is sourced from PubChem (CID 91458160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).