(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-oxo-3-[(2R)-3-phosphonooxy-2-tetradecanoyloxypropoxy]propyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C40H70NO11PS — CID 156966341

About (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-oxo-3-[(2R)-3-phosphonooxy-2-tetradecanoyloxypropoxy]propyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-oxo-3-[(2R)-3-phosphonooxy-2-tetradecanoyloxypropoxy]propyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 156966341) has the molecular formula C40H70NO11PS and a molecular weight of 804.04 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-oxo-3-[(2R)-3-phosphonooxy-2-tetradecanoyloxypropoxy]propyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid.

Molecular Properties

• Compound Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-oxo-3-[(2R)-3-phosphonooxy-2-tetradecanoyloxypropoxy]propyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 156966341
• Molecular Formula: C40H70NO11PS
• Molecular Weight: 804.04 g/mol
• Exact Mass: 803.44
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-oxo-3-[(2R)-3-phosphonooxy-2-tetradecanoyloxypropoxy]propyl]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)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C40H70NO11PS/c1-3-5-7-9-11-13-15-17-18-20-22-24-28-37(36(42)27-26-29-38(43)44)54-33-35(41)40(46)50-31-34(32-51-53(47,48)49)52-39(45)30-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,24,28,34-37,42H,3-10,12,14-16,19,21,23,25-27,29-33,41H2,1-2H3,(H,43,44)(H2,47,48,49)/b13-11-,18-17-,22-20+,28-24+/t34-,35+,36+,37-/m1/s1
• InChIKey: PIGJUHULCQAIHI-WADRBFATSA-N
• XLogP: 8.49
• TPSA: 202.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.04
LogP ≤ 5	8.49
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-oxo-3-[(2R)-3-phosphonooxy-2-tetradecanoyloxypropoxy]propyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The IUPAC name of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-oxo-3-[(2R)-3-phosphonooxy-2-tetradecanoyloxypropoxy]propyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 156966341) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-oxo-3-[(2R)-3-phosphonooxy-2-tetradecanoyloxypropoxy]propyl]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-oxo-3-[(2R)-3-phosphonooxy-2-tetradecanoyloxypropoxy]propyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The canonical SMILES for (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-oxo-3-[(2R)-3-phosphonooxy-2-tetradecanoyloxypropoxy]propyl]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)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC)[C@@H](O)CCCC(=O)O.

What is the InChIKey of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-oxo-3-[(2R)-3-phosphonooxy-2-tetradecanoyloxypropoxy]propyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The InChIKey is PIGJUHULCQAIHI-WADRBFATSA-N. The full InChI is InChI=1S/C40H70NO11PS/c1-3-5-7-9-11-13-15-17-18-20-22-24-28-37(36(42)27-26-29-38(43)44)54-33-35(41)40(46)50-31-34(32-51-53(47,48)49)52-39(45)30-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,24,28,34-37,42H,3-10,12,14-16,19,21,23,25-27,29-33,41H2,1-2H3,(H,43,44)(H2,47,48,49)/b13-11-,18-17-,22-20+,28-24+/t34-,35+,36+,37-/m1/s1.

What are the key properties of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-oxo-3-[(2R)-3-phosphonooxy-2-tetradecanoyloxypropoxy]propyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-oxo-3-[(2R)-3-phosphonooxy-2-tetradecanoyloxypropoxy]propyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 804.04 g/mol, XLogP of 8.49, 36 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-oxo-3-[(2R)-3-phosphonooxy-2-tetradecanoyloxypropoxy]propyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 156966341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).