(5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid

C23H37NO6S — CID 118274601

IUPAC(5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid
SMILESCCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b6-4-,7-5+,13-9+,15-10+/t18-,19+,20-,21+/m0/s1
InChIKeyKVXVULITEYDTNN-VRGNODCCSA-N
MW455.62 g/mol
LogP3.28
Rot. Bonds18

About (5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid

(5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid (PubChem CID 118274601) has the molecular formula C23H37NO6S and a molecular weight of 455.62 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid.

Molecular Properties

Compound Name(5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid
PubChem CID118274601
Molecular FormulaC23H37NO6S
Molecular Weight455.62 g/mol
Exact Mass455.23
IUPAC Name(5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid
SMILESCCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b6-4-,7-5+,13-9+,15-10+/t18-,19+,20-,21+/m0/s1
InChIKeyKVXVULITEYDTNN-VRGNODCCSA-N
XLogP3.28
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-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

6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 53420916
(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,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid
CID 6439533
(5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 11634698
(5S,6R,7E,9E,11Z)-6-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 11547820
(5S,6Z,8E,10E,12R)-5,12-dihydroxyicosa-6,8,10-trienoic acid
CID 14753472
(11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 87507613
(5R,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 51668907
(6E,8E,10E,12E)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid
CID 5353726
(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
(5S,6R,7E,9E,11E)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxytrideca-7,9,11-trienoic acid
CID 102268238

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid?
The IUPAC name of (5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid (CID 118274601) is (5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid.
What is the SMILES notation for (5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid?
The canonical SMILES for (5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid is CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O.
What is the InChIKey of (5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid?
The InChIKey is KVXVULITEYDTNN-VRGNODCCSA-N. The full InChI is InChI=1S/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b6-4-,7-5+,13-9+,15-10+/t18-,19+,20-,21+/m0/s1.
What are the key properties of (5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid?
(5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid has a molecular weight of 455.62 g/mol, XLogP of 3.28, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7E,9E,11Z,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid is sourced from PubChem (CID 118274601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).