(5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid

C20H32O3S — CID 97304118

IUPAC(5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid
SMILESCCCCC/C=C/C/C=C\C=C/C=C\[C@H](S)[C@H](O)CCCC(=O)O
InChIInChI=1S/C20H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(24)18(21)15-14-17-20(22)23/h6-7,9-13,16,18-19,21,24H,2-5,8,14-15,17H2,1H3,(H,22,23)/b7-6+,10-9-,12-11-,16-13-/t18-,19+/m1/s1
InChIKeyIWFOTPBOSHKMBA-AIOPANMTSA-N
MW352.54 g/mol
LogP5.10
Rot. Bonds14

About (5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid

(5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid (PubChem CID 97304118) has the molecular formula C20H32O3S and a molecular weight of 352.54 g/mol. Its IUPAC name is (5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid.

Molecular Properties

Compound Name(5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid
PubChem CID97304118
Molecular FormulaC20H32O3S
Molecular Weight352.54 g/mol
Exact Mass352.21
IUPAC Name(5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid
SMILESCCCCC/C=C/C/C=C\C=C/C=C\[C@H](S)[C@H](O)CCCC(=O)O
InChIInChI=1S/C20H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(24)18(21)15-14-17-20(22)23/h6-7,9-13,16,18-19,21,24H,2-5,8,14-15,17H2,1H3,(H,22,23)/b7-6+,10-9-,12-11-,16-13-/t18-,19+/m1/s1
InChIKeyIWFOTPBOSHKMBA-AIOPANMTSA-N
XLogP5.10
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.54
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,6R,7Z,9E,11E,14E)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 125183443
(5S,6R)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 3246879
(7E,9Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 118355139
(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
CID 5283165
(5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88703757
(5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 162883108
(5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88701507
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
(5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 162957434
(5R,6S,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88752432
(6E,9E,11E,14E)-icosa-6,9,11,14-tetraenoic acid
CID 100915198
(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
CID 10087517

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid?
The IUPAC name of (5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid (CID 97304118) is (5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid.
What is the SMILES notation for (5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid?
The canonical SMILES for (5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid is CCCCC/C=C/C/C=C\C=C/C=C\[C@H](S)[C@H](O)CCCC(=O)O.
What is the InChIKey of (5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid?
The InChIKey is IWFOTPBOSHKMBA-AIOPANMTSA-N. The full InChI is InChI=1S/C20H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(24)18(21)15-14-17-20(22)23/h6-7,9-13,16,18-19,21,24H,2-5,8,14-15,17H2,1H3,(H,22,23)/b7-6+,10-9-,12-11-,16-13-/t18-,19+/m1/s1.
What are the key properties of (5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid?
(5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid has a molecular weight of 352.54 g/mol, XLogP of 5.10, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 97304118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).