(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C47H83NO8S — CID 157008354

About (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 157008354) has the molecular formula C47H83NO8S and a molecular weight of 822.25 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propoxy]-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-[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 157008354
• Molecular Formula: C47H83NO8S
• Molecular Weight: 822.25 g/mol
• Exact Mass: 821.58
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propoxy]-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)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C47H83NO8S/c1-4-5-6-7-8-9-10-17-20-23-26-29-34-44(43(50)33-31-35-45(51)52)57-39-42(48)47(54)55-38-41(37-49)56-46(53)36-30-27-24-21-18-15-13-11-12-14-16-19-22-25-28-32-40(2)3/h8-9,17,20,23,26,29,34,40-44,49-50H,4-7,10-16,18-19,21-22,24-25,27-28,30-33,35-39,48H2,1-3H3,(H,51,52)/b9-8-,20-17-,26-23+,34-29+/t41-,42-,43-,44+/m0/s1
• InChIKey: YVSSJAGQUAIFCY-FHMONBJUSA-N
• XLogP: 10.96
• TPSA: 156.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.25
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propoxy]-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-[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 157008354) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propoxy]-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-[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propoxy]-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-[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propoxy]-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)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)[C@@H](O)CCCC(=O)O.

What is the InChIKey of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The InChIKey is YVSSJAGQUAIFCY-FHMONBJUSA-N. The full InChI is InChI=1S/C47H83NO8S/c1-4-5-6-7-8-9-10-17-20-23-26-29-34-44(43(50)33-31-35-45(51)52)57-39-42(48)47(54)55-38-41(37-49)56-46(53)36-30-27-24-21-18-15-13-11-12-14-16-19-22-25-28-32-40(2)3/h8-9,17,20,23,26,29,34,40-44,49-50H,4-7,10-16,18-19,21-22,24-25,27-28,30-33,35-39,48H2,1-3H3,(H,51,52)/b9-8-,20-17-,26-23+,34-29+/t41-,42-,43-,44+/m0/s1.

What are the key properties of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 822.25 g/mol, XLogP of 10.96, 40 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 157008354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).