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

C36H61NO8S — CID 157002581

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

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-2-decanoyloxy-3-hydroxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 157002581) has the molecular formula C36H61NO8S and a molecular weight of 667.95 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-2-decanoyloxy-3-hydroxypropoxy]-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)-2-decanoyloxy-3-hydroxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 157002581
• Molecular Formula: C36H61NO8S
• Molecular Weight: 667.95 g/mol
• Exact Mass: 667.41
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-2-decanoyloxy-3-hydroxypropoxy]-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)CCCCCCCCC)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C36H61NO8S/c1-3-5-7-9-11-12-13-14-15-17-18-20-24-33(32(39)23-22-25-34(40)41)46-29-31(37)36(43)44-28-30(27-38)45-35(42)26-21-19-16-10-8-6-4-2/h11-12,14-15,17-18,20,24,30-33,38-39H,3-10,13,16,19,21-23,25-29,37H2,1-2H3,(H,40,41)/b12-11-,15-14-,18-17+,24-20+/t30-,31-,32-,33+/m0/s1
• InChIKey: PDYORNIOHWFLAP-XXXOFKRQSA-N
• XLogP: 6.81
• TPSA: 156.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.95
LogP ≤ 5	6.81
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)-2-decanoyloxy-3-hydroxypropoxy]-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)-2-decanoyloxy-3-hydroxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 157002581) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-2-decanoyloxy-3-hydroxypropoxy]-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)-2-decanoyloxy-3-hydroxypropoxy]-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)-2-decanoyloxy-3-hydroxypropoxy]-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)CCCCCCCCC)[C@@H](O)CCCC(=O)O.

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

The InChIKey is PDYORNIOHWFLAP-XXXOFKRQSA-N. The full InChI is InChI=1S/C36H61NO8S/c1-3-5-7-9-11-12-13-14-15-17-18-20-24-33(32(39)23-22-25-34(40)41)46-29-31(37)36(43)44-28-30(27-38)45-35(42)26-21-19-16-10-8-6-4-2/h11-12,14-15,17-18,20,24,30-33,38-39H,3-10,13,16,19,21-23,25-29,37H2,1-2H3,(H,40,41)/b12-11-,15-14-,18-17+,24-20+/t30-,31-,32-,33+/m0/s1.

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

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-2-decanoyloxy-3-hydroxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 667.95 g/mol, XLogP of 6.81, 30 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)-2-decanoyloxy-3-hydroxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 157002581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).