(4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid

C22H32O5 — CID 90658951

IUPAC(4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
SMILESCC/C=C/C[C@H](O)[C@H](O)/C=C/C=C/C=C/C=C/[C@@H](O)C/C=C/CCC(=O)O
InChIInChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4+,7-5+,9-3+,11-8+,14-10+,17-12+/t19-,20+,21-/m1/s1
InChIKeyIKFAUGXNBOBQDM-WDQYFZODSA-N
MW376.49 g/mol
LogP3.46
Rot. Bonds14

About (4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid

(4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid (PubChem CID 90658951) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid.

Molecular Properties

Compound Name(4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
PubChem CID90658951
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
SMILESCC/C=C/C[C@H](O)[C@H](O)/C=C/C=C/C=C/C=C/[C@@H](O)C/C=C/CCC(=O)O
InChIInChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4+,7-5+,9-3+,11-8+,14-10+,17-12+/t19-,20+,21-/m1/s1
InChIKeyIKFAUGXNBOBQDM-WDQYFZODSA-N
XLogP3.46
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E,7R,8E,10E,12E,14E,17R,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
CID 101493286
(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
CID 11383310
(4Z,7S,8R,9Z,11Z,13E,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
CID 35021420
(17S)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid
CID 123794420
(13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid
CID 171317835
(4E,7E,9E,11E,16E,19E)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid
CID 46872053
(4Z,7S,10Z,12E,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 173048794
(7R,14S)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123964857
(10R,17R)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
CID 123907385
(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
CID 89037704
(4Z,7Z,10Z,12E,14R,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
CID 52921999
(4E,7E,10E,13E,15E,19E)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid
CID 20839260

Frequently Asked Questions

What is the IUPAC name of (4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid?
The IUPAC name of (4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid (CID 90658951) is (4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid.
What is the SMILES notation for (4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid?
The canonical SMILES for (4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid is CC/C=C/C[C@H](O)[C@H](O)/C=C/C=C/C=C/C=C/[C@@H](O)C/C=C/CCC(=O)O.
What is the InChIKey of (4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid?
The InChIKey is IKFAUGXNBOBQDM-WDQYFZODSA-N. The full InChI is InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4+,7-5+,9-3+,11-8+,14-10+,17-12+/t19-,20+,21-/m1/s1.
What are the key properties of (4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid?
(4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid has a molecular weight of 376.49 g/mol, XLogP of 3.46, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid is sourced from PubChem (CID 90658951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).