(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C41H72NO11PS — CID 156970285

About (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(12-methyltetradecanoyloxy)-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-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 156970285) has the molecular formula C41H72NO11PS and a molecular weight of 818.06 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(12-methyltetradecanoyloxy)-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-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 156970285
• Molecular Formula: C41H72NO11PS
• Molecular Weight: 818.06 g/mol
• Exact Mass: 817.46
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(12-methyltetradecanoyloxy)-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)CCCCCCCCCCC(C)CC)COP(=O)(O)O)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C41H72NO11PS/c1-4-6-7-8-9-10-11-12-13-17-20-23-28-38(37(43)27-25-29-39(44)45)55-33-36(42)41(47)53-35(32-52-54(48,49)50)31-51-40(46)30-24-21-18-15-14-16-19-22-26-34(3)5-2/h9-10,12-13,17,20,23,28,34-38,43H,4-8,11,14-16,18-19,21-22,24-27,29-33,42H2,1-3H3,(H,44,45)(H2,48,49,50)/b10-9-,13-12-,20-17+,28-23+/t34?,35-,36+,37+,38-/m1/s1
• InChIKey: RWAOITVUQJJRIV-KVOYQDABSA-N
• XLogP: 8.74
• TPSA: 202.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.06
LogP ≤ 5	8.74
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-(12-methyltetradecanoyloxy)-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-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 156970285) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(12-methyltetradecanoyloxy)-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-(12-methyltetradecanoyloxy)-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-(12-methyltetradecanoyloxy)-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)CCCCCCCCCCC(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-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The InChIKey is RWAOITVUQJJRIV-KVOYQDABSA-N. The full InChI is InChI=1S/C41H72NO11PS/c1-4-6-7-8-9-10-11-12-13-17-20-23-28-38(37(43)27-25-29-39(44)45)55-33-36(42)41(47)53-35(32-52-54(48,49)50)31-51-40(46)30-24-21-18-15-14-16-19-22-26-34(3)5-2/h9-10,12-13,17,20,23,28,34-38,43H,4-8,11,14-16,18-19,21-22,24-27,29-33,42H2,1-3H3,(H,44,45)(H2,48,49,50)/b10-9-,13-12-,20-17+,28-23+/t34?,35-,36+,37+,38-/m1/s1.

What are the key properties of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-(12-methyltetradecanoyloxy)-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-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 818.06 g/mol, XLogP of 8.74, 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-[(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 156970285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).