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

C42H74NO11PS — CID 156966653

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

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-2-hexadecanoyloxy-3-phosphonooxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 156966653) has the molecular formula C42H74NO11PS and a molecular weight of 832.09 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-2-hexadecanoyloxy-3-phosphonooxypropoxy]-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)-2-hexadecanoyloxy-3-phosphonooxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 156966653
• Molecular Formula: C42H74NO11PS
• Molecular Weight: 832.09 g/mol
• Exact Mass: 831.47
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-2-hexadecanoyloxy-3-phosphonooxypropoxy]-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](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C42H74NO11PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-41(47)54-36(34-53-55(49,50)51)33-52-42(48)37(43)35-56-39(38(44)29-28-31-40(45)46)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,22,24,26,30,36-39,44H,3-11,13,15-17,19,21,23,25,27-29,31-35,43H2,1-2H3,(H,45,46)(H2,49,50,51)/b14-12-,20-18-,24-22+,30-26+/t36-,37+,38+,39-/m1/s1
• InChIKey: YACRBFMYPWJMEM-MBVNWWPESA-N
• XLogP: 9.27
• TPSA: 202.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.09
LogP ≤ 5	9.27
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)-2-hexadecanoyloxy-3-phosphonooxypropoxy]-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)-2-hexadecanoyloxy-3-phosphonooxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 156966653) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-2-hexadecanoyloxy-3-phosphonooxypropoxy]-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)-2-hexadecanoyloxy-3-phosphonooxypropoxy]-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)-2-hexadecanoyloxy-3-phosphonooxypropoxy]-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](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)CCCC(=O)O.

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

The InChIKey is YACRBFMYPWJMEM-MBVNWWPESA-N. The full InChI is InChI=1S/C42H74NO11PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-41(47)54-36(34-53-55(49,50)51)33-52-42(48)37(43)35-56-39(38(44)29-28-31-40(45)46)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,22,24,26,30,36-39,44H,3-11,13,15-17,19,21,23,25,27-29,31-35,43H2,1-2H3,(H,45,46)(H2,49,50,51)/b14-12-,20-18-,24-22+,30-26+/t36-,37+,38+,39-/m1/s1.

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

(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-2-hexadecanoyloxy-3-phosphonooxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 832.09 g/mol, XLogP of 9.27, 38 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)-2-hexadecanoyloxy-3-phosphonooxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 156966653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).