(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C50H91N2O11PS — CID 156987100

About (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-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-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 156987100) has the molecular formula C50H91N2O11PS and a molecular weight of 959.32 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-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-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 156987100
• Molecular Formula: C50H91N2O11PS
• Molecular Weight: 959.32 g/mol
• Exact Mass: 958.61
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-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)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C50H91N2O11PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-49(56)60-41-44(42-62-64(58,59)61-40-39-51)63-50(57)45(52)43-65-47(46(53)35-34-37-48(54)55)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,24,26,28,30,32,36,44-47,53H,3-11,13,15-23,25,27,29,31,33-35,37-43,51-52H2,1-2H3,(H,54,55)(H,58,59)/b14-12-,26-24-,30-28+,36-32+/t44-,45+,46+,47-/m1/s1
• InChIKey: CFNKTVOPNWWNEP-QIONLFSUSA-N
• XLogP: 11.60
• TPSA: 217.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.32
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-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-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 156987100) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-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-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-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-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-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)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)[C@@H](O)CCCC(=O)O.

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

The InChIKey is CFNKTVOPNWWNEP-QIONLFSUSA-N. The full InChI is InChI=1S/C50H91N2O11PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-49(56)60-41-44(42-62-64(58,59)61-40-39-51)63-50(57)45(52)43-65-47(46(53)35-34-37-48(54)55)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,24,26,28,30,32,36,44-47,53H,3-11,13,15-23,25,27,29,31,33-35,37-43,51-52H2,1-2H3,(H,54,55)(H,58,59)/b14-12-,26-24-,30-28+,36-32+/t44-,45+,46+,47-/m1/s1.

What are the key properties of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-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-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 959.32 g/mol, XLogP of 11.60, 47 rotatable bonds, 5 hydrogen bond donors, and 12 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-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 156987100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).