(5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C23H37NO4S — CID 88701507

IUPAC(5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILESCCCCC/C=C\CC=CC=C/C=C/[C@H](C(=O)C(N)CS)[C@H](O)CCCC(=O)O
InChIInChI=1S/C23H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19(23(28)20(24)18-29)21(25)16-14-17-22(26)27/h6-7,9-13,15,19-21,25,29H,2-5,8,14,16-18,24H2,1H3,(H,26,27)/b7-6-,10-9?,12-11?,15-13+/t19-,20?,21+/m0/s1
InChIKeyJURWZUIEMTYEOQ-GQYNHGFHSA-N
MW423.62 g/mol
LogP4.24
Rot. Bonds17

About (5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid

(5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 88701507) has the molecular formula C23H37NO4S and a molecular weight of 423.62 g/mol. Its IUPAC name is (5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid.

Molecular Properties

Compound Name(5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid
PubChem CID88701507
Molecular FormulaC23H37NO4S
Molecular Weight423.62 g/mol
Exact Mass423.24
IUPAC Name(5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILESCCCCC/C=C\CC=CC=C/C=C/[C@H](C(=O)C(N)CS)[C@H](O)CCCC(=O)O
InChIInChI=1S/C23H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19(23(28)20(24)18-29)21(25)16-14-17-22(26)27/h6-7,9-13,15,19-21,25,29H,2-5,8,14,16-18,24H2,1H3,(H,26,27)/b7-6-,10-9?,12-11?,15-13+/t19-,20?,21+/m0/s1
InChIKeyJURWZUIEMTYEOQ-GQYNHGFHSA-N
XLogP4.24
TPSA100.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 54.24
H-Bond Donors ≤ 54
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-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

(5R,6S,7Z,9Z,11Z,14E)-5-hydroxy-6-sulfanylicosa-7,9,11,14-tetraenoic acid
CID 97304118
(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
(5R,6S,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88752432
(5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 162957434
(5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88703757
(5S,6R,7E,9E,11E,14Z)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 5283135
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
(5S,6R,7E,9E,11Z,13E,15S)-6-[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid
CID 118274627
(5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 162883108

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
The IUPAC name of (5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 88701507) is (5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid.
What is the SMILES notation for (5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
The canonical SMILES for (5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid is CCCCC/C=C\CC=CC=C/C=C/[C@H](C(=O)C(N)CS)[C@H](O)CCCC(=O)O.
What is the InChIKey of (5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
The InChIKey is JURWZUIEMTYEOQ-GQYNHGFHSA-N. The full InChI is InChI=1S/C23H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19(23(28)20(24)18-29)21(25)16-14-17-22(26)27/h6-7,9-13,15,19-21,25,29H,2-5,8,14,16-18,24H2,1H3,(H,26,27)/b7-6-,10-9?,12-11?,15-13+/t19-,20?,21+/m0/s1.
What are the key properties of (5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
(5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 423.62 g/mol, XLogP of 4.24, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7E,14Z)-6-(2-amino-3-sulfanylpropanoyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 88701507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).