(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C47H85NO16P2S — CID 156978794

About (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-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-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 156978794) has the molecular formula C47H85NO16P2S and a molecular weight of 1014.20 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-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-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• PubChem CID: 156978794
• Molecular Formula: C47H85NO16P2S
• Molecular Weight: 1014.20 g/mol
• Exact Mass: 1013.51
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-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)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C47H85NO16P2S/c1-4-5-6-7-8-9-10-14-17-20-23-26-31-44(43(50)30-28-32-45(51)52)67-38-42(48)47(54)64-41(37-63-66(58,59)62-35-40(49)34-61-65(55,56)57)36-60-46(53)33-27-24-21-18-15-12-11-13-16-19-22-25-29-39(2)3/h8-9,14,17,20,23,26,31,39-44,49-50H,4-7,10-13,15-16,18-19,21-22,24-25,27-30,32-38,48H2,1-3H3,(H,51,52)(H,58,59)(H2,55,56,57)/b9-8-,17-14-,23-20+,31-26+/t40-,41+,42-,43-,44+/m0/s1
• InChIKey: YKTGJIPXPGJNLS-FWYLFBEXSA-N
• XLogP: 9.40
• TPSA: 278.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 45
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1014.20
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-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-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 156978794) is (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-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-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-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-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-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)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)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-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?

The InChIKey is YKTGJIPXPGJNLS-FWYLFBEXSA-N. The full InChI is InChI=1S/C47H85NO16P2S/c1-4-5-6-7-8-9-10-14-17-20-23-26-31-44(43(50)30-28-32-45(51)52)67-38-42(48)47(54)64-41(37-63-66(58,59)62-35-40(49)34-61-65(55,56)57)36-60-46(53)33-27-24-21-18-15-12-11-13-16-19-22-25-29-39(2)3/h8-9,14,17,20,23,26,31,39-44,49-50H,4-7,10-13,15-16,18-19,21-22,24-25,27-30,32-38,48H2,1-3H3,(H,51,52)(H,58,59)(H2,55,56,57)/b9-8-,17-14-,23-20+,31-26+/t40-,41+,42-,43-,44+/m0/s1.

What are the key properties of (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-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-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 1014.20 g/mol, XLogP of 9.40, 45 rotatable bonds, 7 hydrogen bond donors, and 14 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-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl]oxy-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 156978794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).