(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C39H68NO11PS — CID 156970181

About (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 156970181) has the molecular formula C39H68NO11PS and a molecular weight of 790.01 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid.

Molecular Properties

• Compound Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 156970181
• Molecular Formula: C39H68NO11PS
• Molecular Weight: 790.01 g/mol
• Exact Mass: 789.43
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)O)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C39H68NO11PS/c1-4-6-7-8-9-10-11-12-13-14-18-21-26-36(35(41)25-23-27-37(42)43)53-31-34(40)39(45)51-33(30-50-52(46,47)48)29-49-38(44)28-22-19-16-15-17-20-24-32(3)5-2/h9-10,12-14,18,21,26,32-36,41H,4-8,11,15-17,19-20,22-25,27-31,40H2,1-3H3,(H,42,43)(H2,46,47,48)/b10-9-,13-12-,18-14+,26-21+/t32?,33-,34+,35+,36-/m1/s1
• InChIKey: JGFCTIXIJVLELZ-KBKVZXJKSA-N
• XLogP: 7.96
• TPSA: 202.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.01
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The IUPAC name of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 156970181) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid.

What is the SMILES notation for (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The canonical SMILES for (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)O)[C@@H](O)CCCC(=O)O.

What is the InChIKey of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The InChIKey is JGFCTIXIJVLELZ-KBKVZXJKSA-N. The full InChI is InChI=1S/C39H68NO11PS/c1-4-6-7-8-9-10-11-12-13-14-18-21-26-36(35(41)25-23-27-37(42)43)53-31-34(40)39(45)51-33(30-50-52(46,47)48)29-49-38(44)28-22-19-16-15-17-20-24-32(3)5-2/h9-10,12-14,18,21,26,32-36,41H,4-8,11,15-17,19-20,22-25,27-31,40H2,1-3H3,(H,42,43)(H2,46,47,48)/b10-9-,13-12-,18-14+,26-21+/t32?,33-,34+,35+,36-/m1/s1.

What are the key properties of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 790.01 g/mol, XLogP of 7.96, 34 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 156970181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).